diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/equilibrium/conv/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/equilibrium/conv/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/equilibrium/conv/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/equilibrium/conv/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/equilibrium/conv/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/equilibrium/conv/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/equilibrium/conv/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/equilibrium/conv/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..c835f3b404649e7594f0523e1846f3e43ae14778 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/equilibrium/conv/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "equilibrium/conv", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/equilibrium/conv", + "tier": "equilibrium" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/equilibrium/conv/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/equilibrium/conv/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..8a8ed8370aa74cb5725a555d97ee7e49ab99b6e4 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/equilibrium/conv/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'eq_conv' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/equilibrium/conv/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/equilibrium/conv/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..c1ecdc4da83a19540b1188f63e82eb0b986e4f54 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/equilibrium/conv/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'eq_conv' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.000000000000 0.000000000000 0.000000000000 + C 0.166666666667 0.166666666667 0.000000000000 + C 0.166666666667 0.000000000000 0.166666666667 + C 0.000000000000 0.166666666667 0.166666666667 + C 0.083333333333 0.083333333333 0.083333333333 + C 0.250000000000 0.250000000000 0.083333333333 + C 0.250000000000 0.083333333333 0.250000000000 + C 0.083333333333 0.250000000000 0.250000000000 + C 0.000000000000 0.000000000000 0.333333333333 + C 0.166666666667 0.166666666667 0.333333333333 + C 0.166666666667 0.000000000000 0.500000000000 + C 0.000000000000 0.166666666667 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0.166666666667 + C 0.666666666667 0.833333333333 0.166666666667 + C 0.750000000000 0.750000000000 0.083333333333 + C 0.916666666667 0.916666666667 0.083333333333 + C 0.916666666667 0.750000000000 0.250000000000 + C 0.750000000000 0.916666666667 0.250000000000 + C 0.666666666667 0.666666666667 0.333333333333 + C 0.833333333333 0.833333333333 0.333333333333 + C 0.833333333333 0.666666666667 0.500000000000 + C 0.666666666667 0.833333333333 0.500000000000 + C 0.750000000000 0.750000000000 0.416666666667 + C 0.916666666667 0.916666666667 0.416666666667 + C 0.916666666667 0.750000000000 0.583333333333 + C 0.750000000000 0.916666666667 0.583333333333 + C 0.666666666667 0.666666666667 0.666666666667 + C 0.833333333333 0.833333333333 0.666666666667 + C 0.833333333333 0.666666666667 0.833333333333 + C 0.666666666667 0.833333333333 0.833333333333 + C 0.750000000000 0.750000000000 0.750000000000 + C 0.916666666667 0.916666666667 0.750000000000 + C 0.916666666667 0.750000000000 0.916666666667 + C 0.750000000000 0.916666666667 0.916666666667 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/equilibrium/prim/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/equilibrium/prim/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/equilibrium/prim/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/equilibrium/prim/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/equilibrium/prim/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/equilibrium/prim/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/equilibrium/prim/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/equilibrium/prim/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..c7400a2be7052abfeb2a29644aade19f17417d72 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/equilibrium/prim/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "equilibrium/prim", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/equilibrium/prim", + "tier": "equilibrium" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/equilibrium/prim/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/equilibrium/prim/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..151d77e6ea2c53956383fd9e373d118a8b122312 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/equilibrium/prim/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'eq_prim' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/equilibrium/prim/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/equilibrium/prim/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..44f3aefc8a22dc197cf969fef846992b20a0db54 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/equilibrium/prim/scf.in @@ -0,0 +1,166 @@ +&CONTROL + calculation = 'scf' + prefix = 'eq_prim' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 128 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 336 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 0.000000000000 7.134000000000 7.134000000000 + 7.134000000000 0.000000000000 7.134000000000 + 7.134000000000 7.134000000000 0.000000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.000000000000 0.000000000000 0.000000000000 + C 0.062500000000 0.062500000000 0.062500000000 + C 0.000000000000 0.000000000000 0.250000000000 + C 0.062500000000 0.062500000000 0.312500000000 + C 0.000000000000 0.000000000000 0.500000000000 + C 0.062500000000 0.062500000000 0.562500000000 + C 0.000000000000 0.000000000000 0.750000000000 + C 0.062500000000 0.062500000000 0.812500000000 + C 0.000000000000 0.250000000000 0.000000000000 + C 0.062500000000 0.312500000000 0.062500000000 + 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b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_001_amp0.005/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_001_amp0.005/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_006_amp0.005/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_006_amp0.005/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_006_amp0.005/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_014_amp0.005/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_014_amp0.005/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_014_amp0.005/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_018_amp0.005/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_018_amp0.005/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_018_amp0.005/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_019_amp0.005/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_019_amp0.005/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_019_amp0.005/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_020_amp0.005/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_020_amp0.005/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_020_amp0.005/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_026_amp0.010/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_026_amp0.010/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_026_amp0.010/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_027_amp0.010/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_027_amp0.010/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_027_amp0.010/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_028_amp0.010/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_028_amp0.010/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_028_amp0.010/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_034_amp0.010/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_034_amp0.010/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_034_amp0.010/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_053_amp0.015/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_053_amp0.015/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_053_amp0.015/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_064_amp0.020/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_064_amp0.020/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_064_amp0.020/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_066_amp0.020/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_066_amp0.020/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_066_amp0.020/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_067_amp0.020/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_067_amp0.020/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_067_amp0.020/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_068_amp0.020/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_068_amp0.020/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_068_amp0.020/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_075_amp0.020/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_075_amp0.020/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_075_amp0.020/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_079_amp0.020/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_079_amp0.020/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_079_amp0.020/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_080_amp0.020/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_080_amp0.020/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_080_amp0.020/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_001_amp0.030/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_001_amp0.030/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_001_amp0.030/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_001_amp0.030/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_001_amp0.030/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_001_amp0.030/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_001_amp0.030/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_001_amp0.030/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..d17d0bd8e89061168290d3466d3f67903c2f20bc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_001_amp0.030/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier2_mid/frame_001_amp0.030", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier2_mid/frame_001_amp0.030", + "tier": "tier2_mid" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_001_amp0.030/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_001_amp0.030/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..c07ec7f21752cde39f6bec67f8221fe343eb75ce --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_001_amp0.030/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier2001' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_001_amp0.030/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_001_amp0.030/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..3552e3d407a23aed938e7d44a58f3f8c29297b77 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_001_amp0.030/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier2001' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C -0.000873129819 -0.006294359507 -0.000602165464 + C 0.169152968600 0.167155420453 -0.000549931012 + C 0.163027512286 0.000162280853 0.170152221417 + C -0.001238502090 0.165780941849 0.165030624224 + C 0.080966590642 0.084459796037 0.087805768250 + C 0.253438251882 0.248584698155 0.079248355607 + C 0.250438161400 0.086007044134 0.251303024213 + C 0.082048734443 0.252412057126 0.245324840836 + C 0.003062241757 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0.830820195953 + C 0.754347754057 0.745286805455 0.754998182445 + C 0.915482948857 0.916600092266 0.747784103644 + C 0.916342143560 0.746560802645 0.919161632774 + C 0.752174476529 0.915805541139 0.919586946816 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_002_amp0.030/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_002_amp0.030/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_002_amp0.030/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_002_amp0.030/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_002_amp0.030/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_002_amp0.030/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_002_amp0.030/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_002_amp0.030/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..78455338a5c31ef615e6e20f99a797bc122de751 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_002_amp0.030/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier2_mid/frame_002_amp0.030", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier2_mid/frame_002_amp0.030", + "tier": "tier2_mid" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_002_amp0.030/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_002_amp0.030/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..4d8182a40a8a7ce947a759fb78452480ed898b2e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_002_amp0.030/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier2002' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_002_amp0.030/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_002_amp0.030/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..9170e35ba05765b4baa777c2b1695665e4711e58 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_002_amp0.030/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier2002' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.001466389795 -0.002096449774 -0.002383804170 + C 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0.746784275972 0.755222493237 0.419151345469 + C 0.921216888820 0.918229440291 0.416328271928 + C 0.922058171059 0.752763135142 0.577786356753 + C 0.753014331796 0.917856414601 0.584972559385 + C 0.668408859917 0.664632898543 0.664255942448 + C 0.826283197938 0.835265857809 0.668716125364 + C 0.834498075321 0.667546538366 0.835585303930 + C 0.665282744961 0.825892858315 0.840245240141 + C 0.751247611756 0.751166463751 0.750080585648 + C 0.910115930557 0.920223041674 0.751833732505 + C 0.917575352132 0.749582468986 0.916462922431 + C 0.751630958373 0.919515583766 0.920770593572 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_003_amp0.030/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_003_amp0.030/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_003_amp0.030/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_003_amp0.030/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_003_amp0.030/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_003_amp0.030/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_003_amp0.030/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_003_amp0.030/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..789fa1cc163ac555e226dea513fd7b6087c0046c --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_003_amp0.030/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier2_mid/frame_003_amp0.030", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier2_mid/frame_003_amp0.030", + "tier": "tier2_mid" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_003_amp0.030/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_003_amp0.030/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..b8ecfb54e48a832e6e3d93c179abbffc4a4f51ad --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_003_amp0.030/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier2003' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_003_amp0.030/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_003_amp0.030/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..3acce91626f60742af22f35d14f954384f7e62ac --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_003_amp0.030/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier2003' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.005184068866 0.003388304548 0.000292198241 + C 0.166894495519 0.168488357848 -0.001953230884 + C 0.163208024698 0.001403650319 0.168636003837 + C 0.003265894074 0.168879170874 0.165293435164 + C 0.081915743948 0.086411473784 0.078898418377 + C 0.245777200361 0.246529584318 0.084767694434 + C 0.248636108456 0.089692595718 0.248574283334 + C 0.080723688248 0.248748205081 0.252302454536 + C 0.002572090096 0.005625089110 0.328799617885 + C 0.167817485000 0.167060889548 0.330245184536 + C 0.167062799938 0.001153446816 0.498384562976 + C -0.001507894580 0.172071249491 0.502503429455 + C 0.082476969452 0.082257803423 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0.914975495208 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_004_amp0.030/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_004_amp0.030/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_004_amp0.030/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_004_amp0.030/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_004_amp0.030/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_004_amp0.030/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_004_amp0.030/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_004_amp0.030/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..40dce072331aa5078cf19bef89e2709dd5247f6a --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_004_amp0.030/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier2_mid/frame_004_amp0.030", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier2_mid/frame_004_amp0.030", + "tier": "tier2_mid" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_004_amp0.030/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_004_amp0.030/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..bca37e6affd1f7037aee6462bb48df8c8c5193d2 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_004_amp0.030/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier2004' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_004_amp0.030/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_004_amp0.030/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..4420a80f44ce56923fe0091e3f9a0c407b406ca0 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_004_amp0.030/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier2004' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.004147921841 -0.002030958128 0.000369100133 + C 0.169519098919 0.168245803783 0.001560678092 + C 0.168172144510 0.005286125533 0.168904902396 + C 0.000629851303 0.166367568595 0.168377859959 + C 0.083615309142 0.083834528121 0.084677771981 + C 0.252315215995 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0.670037455478 + C 0.830605084332 0.840661203375 0.666078357053 + C 0.835098240995 0.665754711295 0.833062698443 + C 0.664517893539 0.833627155198 0.835715194432 + C 0.751037244591 0.745663084359 0.751587283640 + C 0.917359076533 0.917549703050 0.750513220989 + C 0.910111150598 0.746992361597 0.920627430116 + C 0.750659419665 0.916428470873 0.917737272900 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_005_amp0.030/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_005_amp0.030/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_005_amp0.030/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_005_amp0.030/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_005_amp0.030/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_005_amp0.030/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_005_amp0.030/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_005_amp0.030/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..cfca7c951c317aaa709ea08b6bfa4055f4fe544a --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_005_amp0.030/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier2_mid/frame_005_amp0.030", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier2_mid/frame_005_amp0.030", + "tier": "tier2_mid" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_005_amp0.030/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_005_amp0.030/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..f05485b478e8bd115eadebe9e2647d39bdd72dc7 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_005_amp0.030/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier2005' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_005_amp0.030/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_005_amp0.030/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..0df189d22a7cfd27b96e50e054d760ddf1708c31 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_005_amp0.030/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier2005' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 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0.834537585552 0.335985444101 + C 0.833596131251 0.665131137738 0.494357808802 + C 0.669023337092 0.831601202786 0.499442105409 + C 0.749095018545 0.750798717743 0.420085961490 + C 0.914522352524 0.915590415137 0.417603563038 + C 0.915011156203 0.753382674306 0.589051125415 + C 0.744980031422 0.917586000336 0.582483708935 + C 0.666757959447 0.665210120046 0.665024187677 + C 0.833181541412 0.836617392702 0.667558637216 + C 0.840216588112 0.666778982110 0.834553288028 + C 0.671187336809 0.833499531071 0.835066926858 + C 0.752825592744 0.749546697425 0.756090896895 + C 0.917345247967 0.918616314714 0.749413633879 + C 0.919925479348 0.746106502938 0.915008945957 + C 0.751866459940 0.919530687996 0.917570483741 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_006_amp0.030/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_006_amp0.030/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_006_amp0.030/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_006_amp0.030/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_006_amp0.030/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_006_amp0.030/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_006_amp0.030/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_006_amp0.030/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..b70033552f0e14e6a74bd5f457584e1037fc341f --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_006_amp0.030/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier2_mid/frame_006_amp0.030", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier2_mid/frame_006_amp0.030", + "tier": "tier2_mid" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_006_amp0.030/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_006_amp0.030/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..42474e7d9df951c50584a2da2a49901680c6e618 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_006_amp0.030/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier2006' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_006_amp0.030/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_006_amp0.030/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..fb9c9e87dacb6f54c158db99c88de2a0b7ca120a --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_006_amp0.030/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier2006' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.002824553213 0.004492030371 0.001393366218 + C 0.168081880637 0.174798678175 0.003296150819 + C 0.171309070726 0.003712321332 0.167373088773 + C -0.004071702892 0.164313994543 0.167156417611 + C 0.082692624485 0.086789211452 0.087751892921 + C 0.251518389948 0.250114609490 0.078869597982 + C 0.243555974361 0.088169685666 0.246221896465 + C 0.083300006564 0.247759382117 0.249162263614 + C -0.001533318794 0.001207913221 0.333987618711 + C 0.166353253002 0.169127067996 0.333352644601 + C 0.163484339986 -0.001208852960 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0.918203128355 0.750699292808 0.913961486790 + C 0.751121866943 0.917625206930 0.915803539942 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_007_amp0.030/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_007_amp0.030/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_007_amp0.030/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_007_amp0.030/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_007_amp0.030/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_007_amp0.030/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_007_amp0.030/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_007_amp0.030/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..4521e7b737726f8cb686fdd367e62a5bade3cd00 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_007_amp0.030/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier2_mid/frame_007_amp0.030", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier2_mid/frame_007_amp0.030", + "tier": "tier2_mid" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_007_amp0.030/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_007_amp0.030/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..d9fee884068de6d8178364f4b5858bc81bcf77b7 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_007_amp0.030/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier2007' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_007_amp0.030/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_007_amp0.030/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..83f1e7ec10199e7ac71f4812b8c84f2581f4837c --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_007_amp0.030/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier2007' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C -0.000536538353 0.004185029225 -0.001011437894 + C 0.164149975392 0.175195499189 0.000368470665 + C 0.166400014060 0.003925292663 0.165820096858 + C 0.000660553277 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No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_008_amp0.030/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_008_amp0.030/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_008_amp0.030/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_008_amp0.030/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_008_amp0.030/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..d03eb8e7bef0de387f2fd328e0f589f028f1b4b6 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_008_amp0.030/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier2_mid/frame_008_amp0.030", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier2_mid/frame_008_amp0.030", + "tier": "tier2_mid" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_008_amp0.030/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_008_amp0.030/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..aade8f0c80983259cfb713291cecb86867739c2a --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_008_amp0.030/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier2008' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_008_amp0.030/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_008_amp0.030/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..d183c3e14725ca56482435cad85b15cd2f5de42d --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_008_amp0.030/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier2008' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 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0.750574005255 0.919945421479 0.253011722339 + C 0.670571995638 0.662742781277 0.332187341662 + C 0.831043918251 0.836681888737 0.333705312228 + C 0.832696590793 0.665533970914 0.504127469853 + C 0.662476843917 0.833254141105 0.502406098328 + C 0.750464689823 0.750951864284 0.416893494292 + C 0.916489984255 0.918896303103 0.414554925361 + C 0.920390920280 0.753824779978 0.583543777373 + C 0.748052456058 0.919831571631 0.581091467137 + C 0.662607515542 0.662099082843 0.666863496195 + C 0.835693664750 0.832031250271 0.667911415433 + C 0.831820576111 0.665291199057 0.832780865304 + C 0.667191674580 0.838330914853 0.835709290848 + C 0.753913109887 0.757689753391 0.751690108509 + C 0.915710411476 0.914282745655 0.750204944899 + C 0.915426000323 0.750769376926 0.917770669851 + C 0.752508862494 0.918408307378 0.914210911806 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_009_amp0.030/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_009_amp0.030/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_009_amp0.030/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_009_amp0.030/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_009_amp0.030/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_009_amp0.030/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_009_amp0.030/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_009_amp0.030/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..98c07ae44a3e1b12983c2c60884493f84e8554d1 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_009_amp0.030/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier2_mid/frame_009_amp0.030", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier2_mid/frame_009_amp0.030", + "tier": "tier2_mid" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_009_amp0.030/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_009_amp0.030/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..8f1624d70e69f6bf6edcb10f12d7bf8ed31f918b --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_009_amp0.030/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier2009' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_009_amp0.030/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_009_amp0.030/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..882114f5afd822192bd5163928c776d78006b311 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_009_amp0.030/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier2009' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.000020802518 -0.001204165333 0.003759230654 + C 0.167268154614 0.167403007499 -0.000663741466 + C 0.167162891917 -0.002218382012 0.166323199530 + C -0.005840326328 0.161864027013 0.162096884807 + C 0.089122395521 0.083439142710 0.086450326876 + C 0.249641165974 0.247609792387 0.082189904608 + C 0.249506343580 0.083074888640 0.248216292559 + C 0.082410278608 0.248231693556 0.244422131791 + C 0.002166617787 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0.832614132003 + C 0.750309599759 0.749665621553 0.748004740379 + C 0.917399020865 0.918991024684 0.747869459215 + C 0.917253523156 0.749819415790 0.910906234134 + C 0.752221460162 0.915643088791 0.918157826755 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_010_amp0.030/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_010_amp0.030/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_010_amp0.030/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_010_amp0.030/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_010_amp0.030/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_010_amp0.030/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_010_amp0.030/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_010_amp0.030/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..6d36a9c14525eb22993729b6cca4e58420cd0c19 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_010_amp0.030/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier2_mid/frame_010_amp0.030", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier2_mid/frame_010_amp0.030", + "tier": "tier2_mid" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_010_amp0.030/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_010_amp0.030/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..09f42caae149dcbade30c0d56cf2edda8b151088 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_010_amp0.030/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier2010' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_010_amp0.030/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_010_amp0.030/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..53836fbe724e88762517e5cec63ca20b6bc66005 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_010_amp0.030/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier2010' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.006274210019 -0.003063781573 0.001894204942 + C 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0.746332790964 0.752366056461 0.415748778462 + C 0.917283593237 0.912957722081 0.416033737069 + C 0.918295575565 0.749393057607 0.579489837939 + C 0.752471147008 0.915916059846 0.581436502470 + C 0.668710678834 0.667469450433 0.667062948261 + C 0.831538557650 0.834453319311 0.670090185471 + C 0.829211691826 0.673042578093 0.832393577030 + C 0.668460781681 0.829057860845 0.834041951613 + C 0.752124085411 0.747445086771 0.751603249773 + C 0.911529902414 0.919685567811 0.750196625446 + C 0.920682109415 0.751335804624 0.919917118384 + C 0.746513570504 0.908545449733 0.919495566736 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_011_amp0.030/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_011_amp0.030/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_011_amp0.030/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_011_amp0.030/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_011_amp0.030/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_011_amp0.030/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_011_amp0.030/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_011_amp0.030/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..6fb4ef2afa1bf36f2fba00dfbc3a47fc88d55231 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_011_amp0.030/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier2_mid/frame_011_amp0.030", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier2_mid/frame_011_amp0.030", + "tier": "tier2_mid" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_011_amp0.030/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_011_amp0.030/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..37830bc40b71d90a9c11ac934e326f5936fb2095 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_011_amp0.030/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier2011' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_011_amp0.030/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_011_amp0.030/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..02c91c49b3334aeb2009807044460517041f357b --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_011_amp0.030/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier2011' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.002555785881 -0.000889148415 0.001946579583 + C 0.166775306790 0.172177434742 -0.001595569912 + C 0.166956718538 0.001678975181 0.159818991993 + C 0.003790928867 0.168992145970 0.167500336022 + C 0.085182723467 0.086849268153 0.073962315902 + C 0.251070684960 0.246775765326 0.085097035515 + C 0.253719066490 0.080804448011 0.248897310643 + C 0.085206718805 0.255579122427 0.257641096141 + C 0.003628742188 0.001019707768 0.326859510530 + C 0.163387074743 0.170981636558 0.333257528871 + C 0.165095673718 0.003497019171 0.504735403481 + C -0.001202521283 0.166591447183 0.495740383151 + C 0.081154975022 0.080040983991 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0.914377090885 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_012_amp0.030/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_012_amp0.030/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_012_amp0.030/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_012_amp0.030/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_012_amp0.030/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_012_amp0.030/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_012_amp0.030/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_012_amp0.030/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..350c220e92a235385dffc428624e3ae8d70b449e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_012_amp0.030/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier2_mid/frame_012_amp0.030", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier2_mid/frame_012_amp0.030", + "tier": "tier2_mid" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_012_amp0.030/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_012_amp0.030/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..35acaf3927dd57e7d5af904cdeb51a5723ece320 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_012_amp0.030/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier2012' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_012_amp0.030/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_012_amp0.030/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..fed0673f73614891d1e2cce93daa346fbdf9a48e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_012_amp0.030/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier2012' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C -0.001906966667 -0.004108677973 -0.003292917176 + C 0.169627365458 0.166179516272 0.000686754737 + C 0.170582992386 -0.001099133834 0.164036970496 + C -0.001449085990 0.166287331490 0.168410781890 + C 0.083956252108 0.083146997338 0.083364562142 + C 0.245919155014 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0.662818455959 + C 0.829105711345 0.833243455545 0.664971875628 + C 0.836849475515 0.668111302655 0.836620673752 + C 0.662849772193 0.834282640089 0.836031554590 + C 0.749010240960 0.750349981761 0.751934207182 + C 0.912881150611 0.915578435614 0.747447431561 + C 0.913038789271 0.747748552948 0.912843515838 + C 0.753972025191 0.918032638042 0.914520487381 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_013_amp0.030/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_013_amp0.030/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_013_amp0.030/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_013_amp0.030/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_013_amp0.030/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_013_amp0.030/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_013_amp0.030/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_013_amp0.030/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..cf8e7da790934140543c910dc81b7b863755749c --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_013_amp0.030/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier2_mid/frame_013_amp0.030", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier2_mid/frame_013_amp0.030", + "tier": "tier2_mid" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_013_amp0.030/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_013_amp0.030/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..8b09945bed43e765935ab9dc35f6f8aeacd46357 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_013_amp0.030/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier2013' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_013_amp0.030/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_013_amp0.030/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..ad9aa92505bfab3f6778ee1c589de6e3cba45fe6 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_013_amp0.030/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier2013' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 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0.829091468634 0.831143498629 0.335045351011 + C 0.830643002857 0.659401651126 0.495416961260 + C 0.668340791603 0.833050640509 0.501049087581 + C 0.748125048016 0.743916762995 0.417793879623 + C 0.922401201806 0.917377487216 0.416232263368 + C 0.917995961625 0.748711027872 0.580238277430 + C 0.750347876606 0.912842036853 0.587189244051 + C 0.670312303797 0.664027158113 0.668733393318 + C 0.833464833889 0.835118867887 0.667826478855 + C 0.832292909384 0.661848859223 0.830786062420 + C 0.664189787219 0.832897562498 0.829960658860 + C 0.752920203155 0.751014113129 0.747969351368 + C 0.920955988113 0.916552795124 0.747764519933 + C 0.918077785369 0.746840852046 0.919642406086 + C 0.750582972101 0.918868702892 0.916397839870 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_014_amp0.030/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_014_amp0.030/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_014_amp0.030/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_014_amp0.030/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_014_amp0.030/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_014_amp0.030/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_014_amp0.030/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_014_amp0.030/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..024f65f6645d28cc8056f5883d506cd3ca1a7569 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_014_amp0.030/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier2_mid/frame_014_amp0.030", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier2_mid/frame_014_amp0.030", + "tier": "tier2_mid" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_014_amp0.030/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_014_amp0.030/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..93ebbb2e228215ffae0f47c4ef6217f1ff44f4f0 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_014_amp0.030/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier2014' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_014_amp0.030/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_014_amp0.030/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..8a349d76c9df1d172d0ff43b30c62da97124dcbb --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_014_amp0.030/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier2014' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.004714685687 -0.001891572675 0.001380074388 + C 0.168071382239 0.173152901649 -0.002452536561 + C 0.167229673115 -0.000875650347 0.170959987812 + C -0.001081946223 0.167213431822 0.169175425334 + C 0.084098089027 0.089096309362 0.084454994573 + C 0.247485904874 0.251800402994 0.084072089205 + C 0.246322982245 0.085517154575 0.247486496782 + C 0.083184605924 0.244786522898 0.250783492768 + C -0.002063676228 -0.000631137741 0.336048014882 + C 0.172529209193 0.166337646012 0.333608448847 + C 0.167940079762 0.005023470942 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0.921537711712 0.748056909444 0.915953324927 + C 0.748356661921 0.914262340138 0.920461065273 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_015_amp0.030/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_015_amp0.030/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_015_amp0.030/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_015_amp0.030/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_015_amp0.030/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_015_amp0.030/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_015_amp0.030/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_015_amp0.030/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..445181071ba8856284e642738185586c4effdb21 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_015_amp0.030/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier2_mid/frame_015_amp0.030", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier2_mid/frame_015_amp0.030", + "tier": "tier2_mid" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_015_amp0.030/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_015_amp0.030/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..92937e4010ef88b6fdc19c37191586944a95e209 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_015_amp0.030/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier2015' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_015_amp0.030/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_015_amp0.030/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..327ad6eb8202c63a43e3f8d2c0aec7781f1af091 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_015_amp0.030/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier2015' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C -0.004267169870 -0.001412231822 0.001841680373 + C 0.163637624353 0.167610187129 0.002068981319 + C 0.164762805979 -0.000705299791 0.166369412002 + C -0.000405962924 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"fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_016_amp0.030/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_016_amp0.030/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_016_amp0.030/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_016_amp0.030/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_016_amp0.030/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..9e3799436ceeb6cdcba1c680ff9ca835ade80d11 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_016_amp0.030/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier2_mid/frame_016_amp0.030", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier2_mid/frame_016_amp0.030", + "tier": "tier2_mid" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_016_amp0.030/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_016_amp0.030/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..4bad15154e22706f3af10b48385d982b7eeb7def --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_016_amp0.030/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier2016' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_016_amp0.030/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_016_amp0.030/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..809d443f57273807d1f7dd7ee02c6d2e84986824 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_016_amp0.030/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier2016' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 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b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_017_amp0.030/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_017_amp0.030/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_017_amp0.030/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_017_amp0.030/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_017_amp0.030/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_017_amp0.030/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_017_amp0.030/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..7ad3386b9f8eecc66374a99ad3c6836216716ee3 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_017_amp0.030/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier2_mid/frame_017_amp0.030", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier2_mid/frame_017_amp0.030", + "tier": "tier2_mid" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_017_amp0.030/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_017_amp0.030/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..7bfdc2cede7791bb4ef23b8a5edcf7b0e828585d --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_017_amp0.030/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier2017' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_017_amp0.030/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_017_amp0.030/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..bc6f6f4466df85aa68a8535853fd2af1f10fbc21 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_017_amp0.030/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier2017' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C -0.001191413143 0.003707219194 -0.002658002792 + C 0.170829881645 0.167126310414 -0.000571952013 + C 0.169854707309 0.002522389983 0.173200419589 + C -0.002818868503 0.166702787609 0.168821854050 + C 0.082499409253 0.080795332578 0.082812655746 + C 0.250272263960 0.248992032541 0.081738450884 + C 0.245687027613 0.085391561069 0.243146417763 + C 0.087456905494 0.250134960888 0.250269554696 + C 0.001444690009 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0.748981317747 0.584698433662 0.916959317810 + C 0.673164748867 0.672608842903 -0.000712525900 + C 0.829565538787 0.838067436865 -0.007088184135 + C 0.834434006595 0.666360764250 0.162589945767 + C 0.667052417099 0.833570085287 0.162776605826 + C 0.749312083424 0.749751910727 0.084325058245 + C 0.913985270842 0.913455707717 0.081243797015 + C 0.920346126594 0.749370651381 0.244570038379 + C 0.752263944478 0.918950383247 0.254518997718 + C 0.665267709296 0.666842414909 0.338786048441 + C 0.834515743950 0.833148393996 0.332503046753 + C 0.833412729114 0.665027005665 0.503105454029 + C 0.668927909128 0.827000957692 0.495477508437 + C 0.745271258633 0.750465284531 0.420062091919 + C 0.921000697760 0.919950272376 0.416845604699 + C 0.917419467192 0.748433193132 0.586551757015 + C 0.746905043552 0.916704527548 0.580157731835 + C 0.670039474144 0.669818715775 0.666529609506 + C 0.828544982034 0.830632737845 0.664681441763 + C 0.833621558575 0.667529265112 0.835921857384 + C 0.669083190072 0.838361835713 0.834807384799 + C 0.753568950674 0.751674260593 0.754202707398 + C 0.919750470666 0.917050485959 0.750960325996 + C 0.920199965972 0.748236306753 0.916222140994 + C 0.753599362696 0.915736561309 0.916037940361 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_018_amp0.030/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_018_amp0.030/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_018_amp0.030/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_018_amp0.030/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_018_amp0.030/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_018_amp0.030/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_018_amp0.030/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_018_amp0.030/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..255df18737c00307178360de9403916736794f44 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_018_amp0.030/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier2_mid/frame_018_amp0.030", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier2_mid/frame_018_amp0.030", + "tier": "tier2_mid" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_018_amp0.030/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_018_amp0.030/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..ff197751513aa03f7376456cfa996c65676a59bb --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_018_amp0.030/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier2018' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_018_amp0.030/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_018_amp0.030/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..d3db9d90fedd855e72b13dfe2814413a0e261c1f --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_018_amp0.030/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier2018' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.000737316472 -0.002012443769 -0.003852698064 + C 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0.750698892400 0.745418136520 0.417623440072 + C 0.915142836598 0.920997526930 0.412832200773 + C 0.914694492167 0.749421823594 0.578808415651 + C 0.748039781824 0.918971149953 0.577512218453 + C 0.666808350444 0.668578179605 0.661547073861 + C 0.828586823001 0.832684870146 0.669466540038 + C 0.838413450501 0.668371969663 0.830406178715 + C 0.669945603754 0.838735824624 0.832464069353 + C 0.753786558407 0.747654950721 0.751553851341 + C 0.919107002969 0.913959797339 0.751495587661 + C 0.916958562684 0.750180807064 0.912235227663 + C 0.751491749509 0.917774395393 0.914550394566 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_019_amp0.030/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_019_amp0.030/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_019_amp0.030/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_019_amp0.030/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_019_amp0.030/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_019_amp0.030/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_019_amp0.030/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_019_amp0.030/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..55bef0136d8dd6ba41d8a4e8c55f173f1dac014a --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_019_amp0.030/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier2_mid/frame_019_amp0.030", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier2_mid/frame_019_amp0.030", + "tier": "tier2_mid" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_019_amp0.030/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_019_amp0.030/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..a82510c509d5a4f499ba65fb083b9fe6d717ee1a --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_019_amp0.030/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier2019' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_019_amp0.030/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_019_amp0.030/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..86b74cac9a92e72088645893206665757cca748a --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_019_amp0.030/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier2019' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.000451750877 0.002890273088 -0.005257565468 + C 0.162425990072 0.166527019167 -0.002484832702 + C 0.169959377772 -0.002966675134 0.168476851982 + C -0.004047177189 0.172490179571 0.165018470841 + C 0.086719237178 0.083982339206 0.085357139967 + C 0.246292808039 0.251679691235 0.084808568911 + C 0.245017004847 0.080506039266 0.250972901949 + C 0.087352957060 0.246631884967 0.249773689080 + C -0.002596791001 -0.000982125605 0.331816421618 + C 0.167487093351 0.168714458213 0.331664204696 + C 0.166576899320 -0.001976849994 0.496741656850 + C -0.001129392442 0.169416419734 0.497208374249 + C 0.083725625678 0.077944370233 0.417564921220 + C 0.253354007621 0.252414676100 0.419091294301 + C 0.249913750611 0.083886217063 0.579402360459 + C 0.084159841986 0.255590828645 0.585537386634 + C 0.000827253765 0.002748486189 0.667865746059 + C 0.167564981084 0.167552658907 0.667335029938 + C 0.168108789651 0.000275943532 0.831952453553 + C 0.000035631975 0.170136630134 0.831202406616 + C 0.085381591029 0.083901061411 0.744684827081 + C 0.252034079503 0.249501869824 0.752099056590 + C 0.253211106335 0.079788042120 0.912835269539 + C 0.086735881022 0.249030714218 0.914767343773 + C 0.004197623318 0.334484580285 -0.001257556217 + C 0.165599632369 0.493731934376 0.000226619613 + C 0.168425409942 0.332842698095 0.173454001285 + C 0.002750234694 0.500766095061 0.169797515701 + C 0.078553834595 0.415240302188 0.079423901269 + C 0.254366659141 0.582520026053 0.083356544304 + C 0.255137824571 0.419310499687 0.248938844043 + C 0.083737398741 0.584969334238 0.246907413953 + C -0.004580432750 0.332586540251 0.335696040543 + C 0.166467749668 0.498892465583 0.332272530993 + C 0.165539668787 0.335908378178 0.503100599654 + C -0.006364044520 0.501391215938 0.499090647970 + C 0.084316420993 0.419801480547 0.419887807183 + C 0.248550380337 0.586818011290 0.416161758378 + C 0.249289434152 0.414521646587 0.584608023489 + C 0.076111157707 0.581015062535 0.581455205598 + C 0.000038877181 0.333466259295 0.665460130521 + C 0.167081846832 0.499590105847 0.668493304894 + C 0.166972417290 0.330098961341 0.833381132692 + C -0.001204665130 0.501390186564 0.830608275026 + C 0.081348492670 0.413218550369 0.747855690838 + C 0.247302600368 0.579414537207 0.748272214209 + C 0.255027084829 0.418443970513 0.914936347346 + C 0.081280260953 0.584439336568 0.919464614864 + C -0.004568486507 0.666190407167 -0.005038202663 + C 0.163447560793 0.834450613796 -0.002180140339 + C 0.165679771216 0.669600178564 0.161263333713 + C 0.003924852571 0.834314575397 0.166121132484 + C 0.088282190110 0.756190484744 0.081995202373 + C 0.251317791049 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0.582419514442 0.250674764824 + C 0.666598952084 0.331911977112 0.330594627109 + C 0.835645086915 0.498342903807 0.330963821926 + C 0.826138833502 0.334814669258 0.503351925171 + C 0.665579327649 0.497650088910 0.506160945416 + C 0.750385846637 0.418946071480 0.420799441389 + C 0.918097864625 0.580286493731 0.420969993554 + C 0.920121771882 0.417208254324 0.583795409164 + C 0.750876430629 0.585838758722 0.579687002860 + C 0.662940862455 0.335512263522 0.664178050396 + C 0.830935052073 0.501515082641 0.664293685130 + C 0.832132246901 0.333239205238 0.834227334504 + C 0.668277897785 0.496605218897 0.833683766030 + C 0.752265322026 0.420057946117 0.749454245553 + C 0.912397109809 0.578864551543 0.747878149388 + C 0.915336868229 0.418699173536 0.917978754042 + C 0.748866507307 0.583427728576 0.921803022191 + C 0.666219682663 0.669770356967 0.001103608184 + C 0.829768906915 0.833313840706 -0.002553275129 + C 0.831325634208 0.664567199266 0.164423511672 + C 0.664383042750 0.832807248120 0.161333001344 + C 0.746161169642 0.749234436620 0.082627619574 + C 0.915210586786 0.914518370642 0.084467823744 + C 0.917811486999 0.745426043431 0.249783021003 + C 0.752626298544 0.918036075957 0.250023511534 + C 0.669161399648 0.664906158298 0.333344080132 + C 0.832831811963 0.832728403541 0.336280675616 + C 0.829157482640 0.665700653170 0.501149175778 + C 0.665011410582 0.835734041680 0.502595670931 + C 0.748436740333 0.743999350978 0.412109796489 + C 0.920096160114 0.918474189927 0.415329936236 + C 0.911890781083 0.749264672833 0.585256876485 + C 0.754385250435 0.915047646519 0.584759816018 + C 0.664663510323 0.666990060233 0.665412199939 + C 0.828631803579 0.832640098184 0.663514570119 + C 0.835986927193 0.671312001064 0.832089628334 + C 0.665279544340 0.831479930733 0.831344911558 + C 0.748825256251 0.748545343105 0.749157028386 + C 0.918731062698 0.917961249135 0.746989470692 + C 0.918645122318 0.748071104015 0.921530075459 + C 0.746512642941 0.921934283290 0.915301214300 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_020_amp0.030/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_020_amp0.030/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_020_amp0.030/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_020_amp0.030/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_020_amp0.030/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_020_amp0.030/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_020_amp0.030/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_020_amp0.030/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..69debabea7542680426a9db374a93002e4cb0239 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_020_amp0.030/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier2_mid/frame_020_amp0.030", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier2_mid/frame_020_amp0.030", + "tier": "tier2_mid" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_020_amp0.030/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_020_amp0.030/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..a4dd58faa021c1634b405e6dd186678462c0641b --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_020_amp0.030/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier2020' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_020_amp0.030/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_020_amp0.030/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..3345d09b7295d43ed0deabfb310dc45ee144f6a5 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_020_amp0.030/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier2020' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.002415829926 -0.002038608311 -0.000221583326 + C 0.168436884848 0.170610411486 0.006131700973 + C 0.162078428859 0.002280437509 0.167443895357 + C -0.002689295702 0.170378960971 0.167984058369 + C 0.081420247507 0.085540303778 0.086121828515 + C 0.252076662754 0.250453479888 0.082290983450 + C 0.252058773722 0.082064806545 0.252322830222 + C 0.081950843007 0.251531469943 0.253885406445 + C 0.000134023924 0.001286117934 0.332283292863 + C 0.158475292480 0.165113793484 0.334412567080 + C 0.166809594264 -0.000129575043 0.501045733603 + C 0.001508791769 0.164645727333 0.498001732697 + C 0.078755119278 0.084060473015 0.413823737277 + C 0.251344445490 0.249603582232 0.416369847362 + C 0.255386225935 0.078965677052 0.582342201957 + C 0.083097782436 0.250393518348 0.587002522472 + C -0.001222451004 -0.001290943608 0.667384968712 + C 0.170263474171 0.159903835700 0.668817476178 + C 0.162684184425 -0.005112431659 0.826318319553 + C 0.004923959232 0.167772941214 0.827988770034 + C 0.084268574142 0.081732069533 0.751269740899 + C 0.246955780056 0.249125753441 0.750085413309 + C 0.254556899025 0.081781190343 0.912784442386 + C 0.088562091659 0.251182202382 0.918863713313 + C 0.003289109800 0.335175393970 -0.002772306346 + C 0.168923388118 0.501737211407 0.000679017900 + C 0.163740952269 0.333867544352 0.163475225197 + C 0.000771669552 0.500235387863 0.168530977995 + C 0.080097099204 0.413453092186 0.079645868168 + C 0.247135332479 0.583924275795 0.080606748007 + C 0.250867808140 0.417591662498 0.250355808864 + C 0.081000125011 0.578959342554 0.251962294063 + C -0.002469958599 0.330478352962 0.332113931787 + C 0.166938125619 0.500332358898 0.334610488300 + C 0.164793606634 0.329275777895 0.503350155234 + C 0.000025457555 0.497488246630 0.503828104190 + C 0.080144865752 0.420559641414 0.420431042360 + C 0.251414519852 0.585422086267 0.415955205678 + C 0.248658869025 0.413579543379 0.582797580233 + C 0.082157457351 0.581328434035 0.581938913521 + C 0.002084533759 0.334010106102 0.660565791307 + C 0.162803983242 0.506080168733 0.666196744725 + C 0.165940755314 0.330857504514 0.836291963304 + C -0.004283323725 0.497737094646 0.831857242148 + C 0.083382910202 0.415399267997 0.752764307761 + C 0.246843127970 0.579034052754 0.751100750360 + C 0.251497380018 0.416844548090 0.909645039446 + C 0.080495238827 0.579584079836 0.911170639559 + C 0.000488323003 0.663762097924 0.000149401997 + C 0.162280426577 0.829797979944 0.002877316513 + C 0.166309660176 0.666265376004 0.167236153086 + C -0.001910093769 0.835345276542 0.168438887032 + C 0.082445872272 0.746982173490 0.084542209570 + C 0.252294227468 0.909840180796 0.087480037064 + C 0.250786732032 0.750939023981 0.245101528251 + C 0.085051010021 0.915163664912 0.249880162315 + C 0.008691713508 0.668720178025 0.332094528714 + C 0.165054001163 0.829634234597 0.335854814622 + C 0.173419927379 0.665963445562 0.498289456339 + C 0.001400231687 0.834549840373 0.505319318137 + C 0.081710023572 0.750213026843 0.413236297858 + C 0.248181993184 0.914837804132 0.414377027486 + C 0.246916269945 0.751837793390 0.584111819276 + C 0.079843158524 0.923126082670 0.584606517494 + C -0.002281900616 0.672269492727 0.666600053772 + C 0.171295470511 0.834922289658 0.668087446692 + C 0.166605473670 0.667940014061 0.833386948150 + C 0.000258060466 0.830385635199 0.837496113876 + C 0.087437838572 0.747943481867 0.749711524537 + C 0.249297676572 0.917836892723 0.748693016157 + C 0.251695592018 0.749134111931 0.920311010778 + C 0.082098192293 0.911872120332 0.914142743576 + C 0.334056040548 -0.002286171467 -0.000590994931 + C 0.493933827168 0.164836661260 -0.000365101248 + C 0.496458382608 -0.000891229395 0.168137197439 + C 0.327729407583 0.167894652863 0.161505604315 + C 0.417922512510 0.086620581686 0.079173864652 + C 0.576602535664 0.251466340505 0.082197511393 + C 0.583929310679 0.079452502907 0.251898619001 + C 0.417943196930 0.249788029450 0.247395020005 + C 0.338419480372 -0.003785525772 0.325919947043 + C 0.498016593330 0.164383946555 0.333755328871 + C 0.498457482931 0.003567906170 0.496849848128 + C 0.328044672921 0.163965677711 0.499433833985 + C 0.416064327061 0.085003847123 0.417427926513 + C 0.585202469529 0.247661106101 0.421282045201 + C 0.582145364925 0.084109889008 0.583271013156 + C 0.421060505308 0.251555892009 0.584437290777 + C 0.332350284463 0.001110071208 0.667046614813 + C 0.495333123037 0.162489883659 0.665497045040 + C 0.497708149605 -0.000135402421 0.834514794163 + C 0.334533829889 0.162546392621 0.833723302839 + C 0.420781474018 0.085634937662 0.746413676883 + C 0.587132098438 0.252974363187 0.751449378979 + C 0.581393769604 0.085002167343 0.922154349928 + C 0.416965965162 0.242981034461 0.913397578308 + C 0.331661618187 0.333425093500 0.001017270244 + C 0.499420748766 0.496392324580 0.001048605995 + C 0.497726407183 0.333407582284 0.166544486063 + C 0.332781473151 0.498018410820 0.170994523343 + C 0.414514390177 0.416112088059 0.082111332797 + C 0.580222830915 0.582074509778 0.080419218537 + C 0.579237913611 0.418384810150 0.249366344928 + C 0.416078808789 0.586872700061 0.247742699222 + C 0.335144599396 0.335421181625 0.331052455987 + C 0.498983004822 0.498947293823 0.334555436644 + C 0.503078575816 0.334420131426 0.501636153501 + C 0.333202707658 0.501081270080 0.500190798664 + C 0.413840052630 0.417995135014 0.413635035599 + C 0.588626311709 0.588439225259 0.412529400483 + C 0.578995786647 0.417456139819 0.582804615273 + C 0.411001758071 0.582925263062 0.582535926043 + C 0.329719632804 0.340274366823 0.669496248429 + C 0.500431882710 0.499476846362 0.662968660770 + C 0.497686815410 0.334962944519 0.833503772304 + C 0.339114462460 0.497673086849 0.831866189757 + C 0.417175947608 0.422313124764 0.744016302698 + C 0.588128636382 0.579967762551 0.749379558789 + C 0.587193467319 0.412795497467 0.916306249225 + C 0.414198428301 0.577882320327 0.917623595886 + C 0.335138950849 0.666714284393 -0.005536461074 + C 0.502762026598 0.831818794158 -0.002902624577 + C 0.500066535133 0.666487148681 0.164158859848 + C 0.333978500644 0.839236398516 0.164371754982 + C 0.419937949022 0.752485581578 0.083204335160 + C 0.579164682932 0.915935108982 0.082053966910 + C 0.583983091262 0.753015072097 0.249695028950 + C 0.417915159476 0.912865748650 0.254458910247 + C 0.331437438761 0.664958079416 0.330197832320 + C 0.498869645355 0.833035875136 0.331637630354 + C 0.495024595539 0.665966075079 0.502675174065 + C 0.332723764764 0.834107696138 0.496782717231 + C 0.416776736768 0.748704999627 0.418918156301 + C 0.583409977412 0.917513502435 0.412288073709 + C 0.584691565992 0.751777773336 0.584418717921 + C 0.417375031292 0.916425282611 0.580589394231 + C 0.332904809841 0.671666732630 0.664985537444 + C 0.496919437086 0.831576741737 0.667505656524 + C 0.502963001772 0.665304635945 0.838933128158 + C 0.335569792122 0.832281261751 0.828990215696 + C 0.412435336337 0.752490134308 0.750806871620 + C 0.581949901273 0.919828518053 0.746627199771 + C 0.586845237416 0.751653507939 0.922293835985 + C 0.422375465703 0.920319561719 0.912989509764 + C 0.667184643191 0.001048394376 0.004595097407 + C 0.833622946134 0.165131875406 -0.003701969860 + C 0.830875179936 -0.003448729046 0.168337691077 + C 0.669550874901 0.167181248079 0.168881899543 + C 0.749055598977 0.081935846820 0.082934874300 + C 0.916743479313 0.249915221015 0.085173887687 + C 0.918290245172 0.082294076945 0.249904093581 + C 0.754991714726 0.247646515409 0.248716768315 + C 0.665180570842 -0.000162994393 0.332298917592 + C 0.834479537916 0.168089429226 0.334577319123 + C 0.836689367136 -0.001199966982 0.502048647124 + C 0.665279553313 0.166474955275 0.500097155257 + C 0.750448079785 0.084262304111 0.421546781403 + C 0.918997953137 0.254494540299 0.414928486584 + C 0.914165200302 0.084666341326 0.583756453456 + C 0.750978748341 0.249076755395 0.581141605749 + C 0.664976110007 -0.001461803671 0.663610727980 + C 0.834280565741 0.165161180338 0.666583415171 + C 0.832884671468 -0.001106750258 0.830485858083 + C 0.664021158046 0.168176750684 0.832936295456 + C 0.751339084422 0.078365490338 0.750417016473 + C 0.914942127711 0.250125994289 0.753539643287 + C 0.917924678785 0.080713075800 0.915411769852 + C 0.752506245451 0.251901311290 0.916970180756 + C 0.669095551987 0.337532251914 0.001616460993 + C 0.834422607539 0.503176446958 -0.001608087534 + C 0.832265674300 0.337164771943 0.161685558518 + C 0.664076339704 0.495266142308 0.165597786393 + C 0.748447629734 0.415185778903 0.081951979639 + C 0.919762946134 0.582529340476 0.082068472577 + C 0.917588296502 0.415776259789 0.253069164803 + C 0.754163994073 0.582312684787 0.250782808447 + C 0.667348421916 0.332048140626 0.330359911078 + C 0.837130068413 0.498819714795 0.329692633473 + C 0.834355898586 0.337922859984 0.501529924414 + C 0.666334672551 0.497944117291 0.502025979950 + C 0.750901240888 0.420186961259 0.413576546047 + C 0.911374283592 0.585173574688 0.417168688313 + C 0.919713972644 0.410443543600 0.584689814318 + C 0.745649450989 0.579824549315 0.584965403057 + C 0.666131047140 0.335146949580 0.663234732575 + C 0.836789982206 0.499547114583 0.664526214648 + C 0.835156566768 0.337300557581 0.834564337098 + C 0.669860249765 0.502946540526 0.827493024919 + C 0.753502701385 0.416324185989 0.751143535855 + C 0.914884782811 0.582844620308 0.749618821786 + C 0.914958877803 0.417563410100 0.915276084007 + C 0.746665913303 0.579224959529 0.916548244001 + C 0.662286761604 0.663595186301 0.003272497704 + C 0.833477564355 0.833465084588 0.002644557751 + C 0.833567774108 0.666810045120 0.166347315222 + C 0.666542152745 0.831223968544 0.165275755627 + C 0.747594775929 0.748159976459 0.085052815639 + C 0.915559372313 0.914050561664 0.081296930430 + C 0.915434391106 0.750493599876 0.249818429568 + C 0.750189991957 0.912314597816 0.250898124374 + C 0.663163806097 0.667281070985 0.336438503126 + C 0.829395627686 0.829696841381 0.334490876660 + C 0.829411891114 0.667168189425 0.501042728587 + C 0.665406711354 0.836240086090 0.496536624124 + C 0.753562432907 0.751391753357 0.416614334254 + C 0.915322095434 0.919353176946 0.417819490436 + C 0.916409303401 0.750905643992 0.583682545663 + C 0.753287180471 0.918934305811 0.583871201324 + C 0.668081239567 0.671493933097 0.661871290540 + C 0.832148617981 0.832989929771 0.664103590834 + C 0.830969855401 0.665941328617 0.833379692518 + C 0.667326407185 0.832231915193 0.838642330421 + C 0.752985786961 0.746719762217 0.748184788273 + C 0.915761120510 0.919325203864 0.757246380847 + C 0.917290413446 0.748200134138 0.914482315206 + C 0.753911971464 0.916032134720 0.914704764818 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_021_amp0.040/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_021_amp0.040/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_021_amp0.040/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_021_amp0.040/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_021_amp0.040/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_021_amp0.040/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_021_amp0.040/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_021_amp0.040/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..02d4819732c9496d63c276b407946ce83f579d1a --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_021_amp0.040/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier2_mid/frame_021_amp0.040", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier2_mid/frame_021_amp0.040", + "tier": "tier2_mid" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_021_amp0.040/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_021_amp0.040/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..b59b5877fc57c6aa5371d4cec383b3055735aeb2 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_021_amp0.040/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier2021' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_021_amp0.040/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_021_amp0.040/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..bff3240826367ac64714c2ef1bc6be38fd5ac5ea --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_021_amp0.040/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier2021' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 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0.835721324397 0.833520056083 0.334795752853 + C 0.831446673573 0.659210726899 0.501913611911 + C 0.662474527698 0.830731214094 0.499873627955 + C 0.747000887262 0.750322864419 0.413508998081 + C 0.914435180665 0.918355405360 0.414110308157 + C 0.918252367683 0.748112272800 0.586519362494 + C 0.756410388006 0.919228207457 0.583351264410 + C 0.665298803252 0.671366082156 0.669073492115 + C 0.834518823000 0.832606148144 0.668157631139 + C 0.830687710243 0.670190846174 0.834630858494 + C 0.666272249264 0.838421600406 0.833774082916 + C 0.748801100768 0.758154451291 0.749736933852 + C 0.911640564622 0.918438234291 0.752977926232 + C 0.919149307323 0.749515637525 0.922836425944 + C 0.749006002786 0.918167381471 0.917784533258 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_022_amp0.040/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_022_amp0.040/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_022_amp0.040/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_022_amp0.040/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_022_amp0.040/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_022_amp0.040/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_022_amp0.040/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_022_amp0.040/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..454af92ef1e01a507fcfcc2d5bd283067736c039 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_022_amp0.040/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier2_mid/frame_022_amp0.040", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier2_mid/frame_022_amp0.040", + "tier": "tier2_mid" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_022_amp0.040/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_022_amp0.040/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..7ee884dfb74a28b3b893db6c838f1bdbb5ab664d --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_022_amp0.040/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier2022' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_022_amp0.040/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_022_amp0.040/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..116e4be8c9ae7012e7f00df3864a0b6b2b7a2d43 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_022_amp0.040/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier2022' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.008229225029 0.000257769056 -0.002735273347 + C 0.164630010905 0.174432301868 -0.000788176406 + C 0.162148598121 -0.003519505610 0.165099835916 + C 0.002966933343 0.167769825268 0.168874040590 + C 0.085620479211 0.087102983303 0.077655985908 + C 0.248149769219 0.254883778254 0.086164459757 + C 0.252226421955 0.080831069823 0.254432407497 + C 0.082399414093 0.249318728665 0.250183265783 + C -0.001475365993 -0.004784852321 0.338369795288 + C 0.165617285227 0.161066801911 0.339442676956 + C 0.160447659802 0.002919304705 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0.920534460448 0.748095058661 0.923677904477 + C 0.749436215775 0.913425059079 0.918058293549 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_023_amp0.040/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_023_amp0.040/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_023_amp0.040/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_023_amp0.040/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_023_amp0.040/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_023_amp0.040/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_023_amp0.040/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_023_amp0.040/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..cd4e52c96515ee1222a07b0273fbe162e3baadd6 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_023_amp0.040/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier2_mid/frame_023_amp0.040", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier2_mid/frame_023_amp0.040", + "tier": "tier2_mid" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_023_amp0.040/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_023_amp0.040/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..c0262b34726abb9d407d0687be742c60aa758278 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_023_amp0.040/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier2023' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_023_amp0.040/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_023_amp0.040/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..fed3cb367ddb39127c53308035a6760d0bd7478f --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_023_amp0.040/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier2023' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.000965139832 -0.000889702759 -0.005036821079 + C 0.169102345822 0.161062444337 0.002646894091 + C 0.162466008512 -0.003032434612 0.163912013331 + C 0.006302129816 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0.751572777925 0.582071070523 + C 0.749182920710 0.920242115246 0.586976996185 + C 0.668064717297 0.666922403318 0.668428586190 + C 0.835461042186 0.834539703880 0.671244340294 + C 0.831662768554 0.664449724146 0.830994364245 + C 0.669257304934 0.830679324421 0.836023979928 + C 0.749368127557 0.740938039020 0.747520381969 + C 0.911465613383 0.921050961076 0.754139493972 + C 0.923756407067 0.744129139493 0.913190427743 + C 0.757175174681 0.915333470510 0.921084060184 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_024_amp0.040/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_024_amp0.040/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_024_amp0.040/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_024_amp0.040/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_024_amp0.040/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_024_amp0.040/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_024_amp0.040/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_024_amp0.040/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..0b7267278adbb16f64c7a15bf4aa8349f043c917 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_024_amp0.040/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier2_mid/frame_024_amp0.040", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier2_mid/frame_024_amp0.040", + "tier": "tier2_mid" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_024_amp0.040/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_024_amp0.040/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..6a9e58fea6e14e5e0f7909ea58a7a90b9ca451ae --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_024_amp0.040/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier2024' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_024_amp0.040/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_024_amp0.040/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..1f6b9e4dad301b9d470d9c63221bdeaef7723472 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_024_amp0.040/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier2024' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 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b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_025_amp0.040/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_025_amp0.040/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_025_amp0.040/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_025_amp0.040/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_025_amp0.040/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_025_amp0.040/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_025_amp0.040/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..f8b5dd18732bab84a688acb273d5f6a1add4893f --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_025_amp0.040/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier2_mid/frame_025_amp0.040", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier2_mid/frame_025_amp0.040", + "tier": "tier2_mid" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_025_amp0.040/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_025_amp0.040/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..0b669759d5904c2ce49298ee6f933859301333b1 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_025_amp0.040/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier2025' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_025_amp0.040/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_025_amp0.040/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..84c7f00a7bfc47daadaf5457fec35d7425ade570 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_025_amp0.040/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier2025' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.007023969540 -0.000617095802 0.001171829004 + C 0.167212057685 0.162505493418 -0.005794489440 + C 0.175031127467 -0.001142688805 0.170024166024 + C 0.001854073372 0.163013380613 0.168661874763 + C 0.081713731084 0.077074188096 0.084278467566 + C 0.255327083639 0.252102834944 0.080061559370 + C 0.251246996126 0.088627673289 0.259194601286 + C 0.084698620839 0.252603318578 0.253682853681 + C -0.007619042536 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0.835824532081 + C 0.748162080439 0.742303722743 0.755128247296 + C 0.914463066197 0.910227550847 0.750461304664 + C 0.911609674269 0.753979382401 0.914433862878 + C 0.750953018156 0.915507329679 0.916723917246 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_026_amp0.040/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_026_amp0.040/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_026_amp0.040/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_026_amp0.040/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_026_amp0.040/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_026_amp0.040/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_026_amp0.040/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_026_amp0.040/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..3a145287bdf18a0069b98755ccf5f8f94f1211de --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_026_amp0.040/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier2_mid/frame_026_amp0.040", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier2_mid/frame_026_amp0.040", + "tier": "tier2_mid" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_026_amp0.040/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_026_amp0.040/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..b2297dbddbdafd4ea2008bdc01c0d03550d9c771 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_026_amp0.040/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier2026' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_026_amp0.040/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_026_amp0.040/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..a1cf41e5d1d37315b675f4ae6ef7cf6daf04bf25 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_026_amp0.040/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier2026' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.001396931369 0.004247951220 0.004714889330 + C 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0.751623137895 0.749750157770 0.423776999373 + C 0.910974821190 0.916427601613 0.417133813615 + C 0.918777107352 0.749541796418 0.578311870944 + C 0.748972882929 0.917441602685 0.579405056025 + C 0.662654079678 0.665166641094 0.665170034090 + C 0.835524154840 0.834198635206 0.673240915897 + C 0.838596592560 0.663520495824 0.834032107767 + C 0.670972897763 0.845385751203 0.835437837214 + C 0.752402033927 0.747195731797 0.753515500219 + C 0.913361965928 0.922344328558 0.750734436059 + C 0.911927773457 0.751753931711 0.911491173555 + C 0.744993746260 0.916793238629 0.916790897459 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_027_amp0.040/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_027_amp0.040/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_027_amp0.040/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_027_amp0.040/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_027_amp0.040/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_027_amp0.040/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_027_amp0.040/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_027_amp0.040/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..0342dbe76415640601bf62e52e24cb8a8e1d83c3 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_027_amp0.040/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier2_mid/frame_027_amp0.040", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier2_mid/frame_027_amp0.040", + "tier": "tier2_mid" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_027_amp0.040/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_027_amp0.040/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..a0f134797810445dadab2f427b2a7d8ac3edbd5d --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_027_amp0.040/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier2027' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_027_amp0.040/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_027_amp0.040/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..0d9aac81297edb0db766550e7237d1367eabee5d --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_027_amp0.040/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier2027' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C -0.001317577667 0.004030375214 0.009223708897 + C 0.161239450130 0.164381032145 0.006211511080 + C 0.167256110411 -0.001323296994 0.165855713256 + C 0.001258993471 0.165020983828 0.168678405526 + C 0.084043419880 0.079261874772 0.083318399953 + C 0.254959941523 0.250777056492 0.089778609203 + C 0.258705362966 0.081950405033 0.254800729474 + C 0.086455484111 0.246532253943 0.247231774700 + C 0.005009869042 -0.002241550788 0.338097876966 + C 0.162512149151 0.168561006711 0.336958240067 + C 0.166494260785 -0.003424802838 0.499064392212 + C -0.000857249995 0.167049779464 0.504775784181 + C 0.079109655829 0.080487104621 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+K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_028_amp0.040/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_028_amp0.040/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_028_amp0.040/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_028_amp0.040/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_028_amp0.040/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_028_amp0.040/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_028_amp0.040/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_028_amp0.040/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..7b98fefc006ca3d4f0a7de489cadfc2c1cb31e44 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_028_amp0.040/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier2_mid/frame_028_amp0.040", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier2_mid/frame_028_amp0.040", + "tier": "tier2_mid" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_028_amp0.040/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_028_amp0.040/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..f6f89c9132a436f30f843c061f4bc08b05555534 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_028_amp0.040/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier2028' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_028_amp0.040/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_028_amp0.040/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..6a8e4d4e0625dfb391c2d6b698b68163e0733bcd --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_028_amp0.040/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier2028' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C -0.001890076065 -0.005644924057 -0.001774611075 + C 0.169857150186 0.168194066184 0.000712199632 + C 0.165364550990 -0.001155828467 0.166829663868 + C 0.003797075948 0.172802546524 0.164558377330 + C 0.086547723295 0.083164219159 0.084789881205 + C 0.253615591369 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0.665305207002 + C 0.832101084314 0.836998864761 0.669962560083 + C 0.830970195012 0.668240703071 0.833376596559 + C 0.674303194685 0.829767051741 0.831154207674 + C 0.759466473066 0.747340017152 0.752041489965 + C 0.916209802348 0.915981709170 0.752386435309 + C 0.916811083745 0.748167408766 0.916780720305 + C 0.747536477886 0.913435764371 0.913747590433 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_029_amp0.040/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_029_amp0.040/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_029_amp0.040/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_029_amp0.040/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_029_amp0.040/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_029_amp0.040/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_029_amp0.040/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_029_amp0.040/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..d3295528884fc4e2577ac12eca4f7918e71191ef --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_029_amp0.040/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier2_mid/frame_029_amp0.040", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier2_mid/frame_029_amp0.040", + "tier": "tier2_mid" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_029_amp0.040/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_029_amp0.040/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..ef012ad1bfa452ec0dce2d2572f8d95f5390373e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_029_amp0.040/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier2029' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_029_amp0.040/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_029_amp0.040/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..aef1aa543187fd01bf7b3caf70e25455f4a17395 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_029_amp0.040/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier2029' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 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0.838836025777 0.336489680315 + C 0.836146846772 0.671659329802 0.501200370911 + C 0.671463940906 0.829637439908 0.497678880998 + C 0.751779695933 0.753377557785 0.419603797105 + C 0.910406916317 0.917120143066 0.415109971845 + C 0.920024919159 0.747886594021 0.584087773333 + C 0.750335944822 0.914999355031 0.585520610751 + C 0.665847473040 0.669048013625 0.666873481188 + C 0.838945557188 0.832849977573 0.668114133364 + C 0.828552946083 0.662501380440 0.829775498675 + C 0.661388592159 0.831287345271 0.830649907410 + C 0.751758370521 0.747629025081 0.747907349216 + C 0.920021241374 0.924559889665 0.756874092147 + C 0.918717644891 0.751422824318 0.914212151701 + C 0.751434891448 0.924223789127 0.916713224358 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_030_amp0.040/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_030_amp0.040/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_030_amp0.040/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_030_amp0.040/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_030_amp0.040/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_030_amp0.040/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_030_amp0.040/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_030_amp0.040/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..2adf2169b408ac8e7fa9d2693ffbcd593a062f84 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_030_amp0.040/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier2_mid/frame_030_amp0.040", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier2_mid/frame_030_amp0.040", + "tier": "tier2_mid" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_030_amp0.040/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_030_amp0.040/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..1e3f0fa567a4851eef1701b0f11d40ab64841456 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_030_amp0.040/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier2030' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_030_amp0.040/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_030_amp0.040/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..a8c56a46111dbd56d98d289ea327a9d3c4ef0a00 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_030_amp0.040/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier2030' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C -0.002392518847 0.000982076143 -0.001885828168 + C 0.174165248049 0.169194002027 0.002175642589 + C 0.163739720942 -0.002599062730 0.166433121651 + C -0.004526765875 0.164848412637 0.162194515443 + C 0.078030081495 0.085577358013 0.080636686201 + C 0.256435573775 0.248479256919 0.084613558663 + C 0.257512378354 0.079207697622 0.245005380897 + C 0.082010749333 0.250913925190 0.255192636030 + C 0.001102535288 0.005458474060 0.337477496032 + C 0.167019493282 0.164940074252 0.333183344941 + C 0.169901290824 0.001369677161 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0.752492434671 + C 0.920236695161 0.745738271146 0.920367017880 + C 0.749224033084 0.913484396064 0.917890533989 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_031_amp0.040/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_031_amp0.040/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_031_amp0.040/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_031_amp0.040/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_031_amp0.040/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_031_amp0.040/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_031_amp0.040/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_031_amp0.040/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..14265c232f76b2af4ef934fd173f1d110c055b06 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_031_amp0.040/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier2_mid/frame_031_amp0.040", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier2_mid/frame_031_amp0.040", + "tier": "tier2_mid" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_031_amp0.040/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_031_amp0.040/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..b35258059b32456e8527784ec42d50b77ea4284f --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_031_amp0.040/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier2031' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_031_amp0.040/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_031_amp0.040/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..7ec730ed0e708808feee35360d6ba532cb06f8b9 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_031_amp0.040/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier2031' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.004194981562 -0.002295290057 -0.001817312055 + C 0.166206685335 0.168510415323 0.003904641130 + C 0.163704773184 0.003104134956 0.163808988356 + C -0.005046514864 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0.750271638923 0.574698119802 + C 0.748975308035 0.917560981080 0.582999126165 + C 0.661836610757 0.666528915876 0.665009986669 + C 0.832489848898 0.833609891475 0.664550325463 + C 0.833431908883 0.662040757929 0.841710392048 + C 0.664183108527 0.835716453049 0.828015940290 + C 0.755250846397 0.743275421269 0.746283563556 + C 0.915999767575 0.921535250396 0.754624097959 + C 0.910403167904 0.751571873801 0.917907504412 + C 0.742159179592 0.916888553095 0.919968076618 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_032_amp0.040/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_032_amp0.040/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_032_amp0.040/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_032_amp0.040/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_032_amp0.040/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_032_amp0.040/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_032_amp0.040/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_032_amp0.040/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..93b9ceb8e7f51e3d08d72aac75812af5d9cc7dc8 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_032_amp0.040/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier2_mid/frame_032_amp0.040", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier2_mid/frame_032_amp0.040", + "tier": "tier2_mid" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_032_amp0.040/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_032_amp0.040/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..f133d6454031c3cb2daf1982174bcf4497f39c6f --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_032_amp0.040/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier2032' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_032_amp0.040/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_032_amp0.040/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..3763daded6d0b66c568162c30e0828a2fd2320f0 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_032_amp0.040/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier2032' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 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0.747844900079 0.919307348425 0.252114865863 + C 0.654061801641 0.664651055305 0.334446479050 + C 0.831467546460 0.833360156333 0.336894168896 + C 0.830058452965 0.659770439985 0.490385085403 + C 0.667312892267 0.829200299655 0.499356911575 + C 0.749924307875 0.750889945459 0.423416365858 + C 0.914521618884 0.916896137412 0.419314718482 + C 0.918474941193 0.748144765625 0.579292291953 + C 0.749674862557 0.914246671257 0.587845404341 + C 0.668617961978 0.666622376639 0.660511262777 + C 0.836760866929 0.833450891979 0.666671932785 + C 0.830086013517 0.662735306587 0.839389000003 + C 0.666858587237 0.833232150382 0.833204271776 + C 0.750993287158 0.747941498599 0.753968346791 + C 0.918898080457 0.916086069729 0.749984385891 + C 0.916451098917 0.751990266977 0.923748803756 + C 0.751660561415 0.918014951116 0.923223952291 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_033_amp0.040/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_033_amp0.040/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_033_amp0.040/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_033_amp0.040/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_033_amp0.040/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_033_amp0.040/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_033_amp0.040/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_033_amp0.040/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..cf3c2ff2ea2137f1d0c68a473812162851105778 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_033_amp0.040/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier2_mid/frame_033_amp0.040", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier2_mid/frame_033_amp0.040", + "tier": "tier2_mid" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_033_amp0.040/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_033_amp0.040/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..0995400ee0c9ccd940cdfb8c07cd0190e94627bf --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_033_amp0.040/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier2033' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_033_amp0.040/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_033_amp0.040/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..0042e312c957434edb6d2842cbb9a0fbe3be40ae --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_033_amp0.040/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier2033' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.001808407297 -0.001341571648 0.000070517434 + C 0.166749993834 0.174132491123 -0.001053881167 + C 0.169545062922 0.002358583646 0.164338523857 + C -0.002834996393 0.165402679197 0.165206538051 + C 0.088516189015 0.086406513137 0.085251197276 + C 0.254180394321 0.241847354201 0.074315559426 + C 0.252537747709 0.087096502623 0.251646324951 + C 0.088778252090 0.243106925696 0.249054112170 + C -0.002067999542 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0.828399055272 + C 0.747692725717 0.749406567589 0.747542921344 + C 0.920819301139 0.918321785438 0.751523607306 + C 0.917611739386 0.750533165954 0.919621437007 + C 0.752131911316 0.921309209750 0.917846198678 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_034_amp0.040/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_034_amp0.040/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_034_amp0.040/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_034_amp0.040/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_034_amp0.040/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_034_amp0.040/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_034_amp0.040/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_034_amp0.040/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..acada0270bebf0b15e33c535f2e97a2727ecc5a0 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_034_amp0.040/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier2_mid/frame_034_amp0.040", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier2_mid/frame_034_amp0.040", + "tier": "tier2_mid" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_034_amp0.040/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_034_amp0.040/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..917ca477c8003f3a81bd4a83d7022af65d6a7290 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_034_amp0.040/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier2034' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_034_amp0.040/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_034_amp0.040/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..c98a023366443de6efc003dff8805ea4e85f6f51 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_034_amp0.040/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier2034' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C -0.009395546683 0.008703263869 0.005051101796 + C 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0.755618980274 0.748298255983 0.420060924680 + C 0.915854808075 0.914044521678 0.416874119499 + C 0.915516966451 0.749176789284 0.580006922746 + C 0.752734727839 0.914995926485 0.586495112402 + C 0.670618731972 0.667278227977 0.667634507751 + C 0.827137650247 0.829030741397 0.666128556173 + C 0.836191606479 0.672599028623 0.836812553220 + C 0.672160997328 0.830130653380 0.838568963894 + C 0.750026842475 0.747603992156 0.748438084523 + C 0.917021283249 0.916101230610 0.753155684052 + C 0.918084202685 0.744472372357 0.918038565535 + C 0.744650208860 0.920561747053 0.919590588935 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_035_amp0.040/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_035_amp0.040/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_035_amp0.040/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_035_amp0.040/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_035_amp0.040/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_035_amp0.040/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_035_amp0.040/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_035_amp0.040/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..e04491d6aaada1e1c2d61041fcabf8ae6a66d78d --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_035_amp0.040/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier2_mid/frame_035_amp0.040", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier2_mid/frame_035_amp0.040", + "tier": "tier2_mid" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_035_amp0.040/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_035_amp0.040/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..f7d2271a33ce27855cf581440ce54e7c20fc6db6 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_035_amp0.040/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier2035' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_035_amp0.040/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_035_amp0.040/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..8790e9a562bfce2713af3799f129c99b66b029b8 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_035_amp0.040/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier2035' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C -0.003161570288 -0.002015967327 0.004222792318 + C 0.168878613166 0.172340511159 0.005407990373 + C 0.164973457747 -0.005621419330 0.159591204895 + C 0.002200316418 0.165454819509 0.164903534722 + C 0.088047214964 0.079412132898 0.084173750366 + C 0.254424520603 0.246776763166 0.076889284811 + C 0.243909719673 0.075324446188 0.252053332841 + C 0.085826799126 0.254697906795 0.243869613057 + C -0.003128737350 -0.006249794878 0.335696758771 + C 0.164023869156 0.172162097299 0.336054287199 + C 0.164457855591 -0.005309225680 0.500100982188 + C 0.000360475115 0.168284523304 0.497922319200 + C 0.086261269596 0.086154724177 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0.915700675887 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_036_amp0.040/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_036_amp0.040/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_036_amp0.040/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_036_amp0.040/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_036_amp0.040/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_036_amp0.040/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_036_amp0.040/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_036_amp0.040/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..d8da40c94725c45750623eeb531449d81741fe83 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_036_amp0.040/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier2_mid/frame_036_amp0.040", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier2_mid/frame_036_amp0.040", + "tier": "tier2_mid" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_036_amp0.040/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_036_amp0.040/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..5ce2a8c1d0383f9a4121db105445021ed1cd37fe --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_036_amp0.040/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier2036' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_036_amp0.040/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_036_amp0.040/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..ca0725574556c8989a9521bc0fc12d488b89a081 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_036_amp0.040/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier2036' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C -0.006328150171 -0.002188790966 -0.004261114805 + C 0.165491649981 0.168881834895 0.008179935219 + C 0.168356519464 -0.002924726877 0.165941323728 + C 0.000098916044 0.163787447159 0.165611147631 + C 0.081326947694 0.078360108979 0.080127414959 + C 0.250991853343 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0.659325165230 0.664993424372 + C 0.830199974840 0.836002128514 0.665042596765 + C 0.831328531653 0.668986351037 0.841844268157 + C 0.669498533998 0.834489948037 0.825646305559 + C 0.746280065722 0.745337676847 0.752798940973 + C 0.915479185704 0.912150792499 0.747956796555 + C 0.916811546989 0.751585638052 0.916676052146 + C 0.745936162919 0.914900295659 0.914447912944 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_037_amp0.040/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_037_amp0.040/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_037_amp0.040/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_037_amp0.040/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_037_amp0.040/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_037_amp0.040/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_037_amp0.040/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_037_amp0.040/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..5e28d386de95f244df91d494ebb8a4f963216963 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_037_amp0.040/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier2_mid/frame_037_amp0.040", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier2_mid/frame_037_amp0.040", + "tier": "tier2_mid" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_037_amp0.040/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_037_amp0.040/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..4f4abf03060e97ac937966c30341a2fe992d5f8b --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_037_amp0.040/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier2037' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_037_amp0.040/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_037_amp0.040/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..9a7daaf3c5025e1a28480b1aeaca198f28902704 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_037_amp0.040/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier2037' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 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0.835226943923 0.327483056701 + C 0.835956717454 0.666579750560 0.498686933753 + C 0.663736814018 0.832758157931 0.504251748565 + C 0.751672834141 0.745441616187 0.410266742480 + C 0.913359609746 0.922011998999 0.413153498313 + C 0.922272042474 0.751965503230 0.577285333704 + C 0.748116197129 0.916287705746 0.582201946179 + C 0.665702577937 0.668062827540 0.670459977612 + C 0.836954943188 0.836478265885 0.666118288743 + C 0.836183801528 0.658671001038 0.833837402010 + C 0.657761773324 0.837532859819 0.840541221332 + C 0.749939270866 0.752973624191 0.751080348772 + C 0.918174919693 0.912745983597 0.750187167092 + C 0.914678706846 0.756824770840 0.912520920418 + C 0.749228161112 0.917820402185 0.919103594796 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_038_amp0.040/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_038_amp0.040/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_038_amp0.040/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_038_amp0.040/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_038_amp0.040/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_038_amp0.040/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_038_amp0.040/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_038_amp0.040/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..72cdd275646fabae9c1552ecdc6255bad24d24d2 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_038_amp0.040/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier2_mid/frame_038_amp0.040", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier2_mid/frame_038_amp0.040", + "tier": "tier2_mid" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_038_amp0.040/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_038_amp0.040/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..f578fb7dd393e6c53686638597e3f71bf60049a1 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_038_amp0.040/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier2038' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_038_amp0.040/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_038_amp0.040/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..75b131a4715142af52a9de21c24aa577eca4a37d --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_038_amp0.040/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier2038' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C -0.005862437777 -0.000001557910 0.005917288530 + C 0.166497207203 0.164324206530 -0.007737209984 + C 0.159294523252 -0.004398283559 0.170225025941 + C -0.001539803276 0.167429020245 0.169005318973 + C 0.078693220968 0.090831948749 0.086403922950 + C 0.248304984655 0.247855285615 0.079078875306 + C 0.250485473058 0.083480898657 0.256220313383 + C 0.087731854209 0.243397636715 0.251248199449 + C -0.002046720837 -0.002455548124 0.336514273478 + C 0.163207751666 0.164533349062 0.333528597729 + C 0.162814996156 -0.004714589676 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0.916270451993 0.747586383181 0.916047968853 + C 0.751753561872 0.919127137765 0.919259262088 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_039_amp0.040/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_039_amp0.040/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_039_amp0.040/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_039_amp0.040/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_039_amp0.040/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_039_amp0.040/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_039_amp0.040/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_039_amp0.040/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..616f75847961a2972d303fe97f4d9ffb13ea46b5 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_039_amp0.040/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier2_mid/frame_039_amp0.040", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier2_mid/frame_039_amp0.040", + "tier": "tier2_mid" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_039_amp0.040/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_039_amp0.040/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..f4dbd745f8631f9496d1b83c5511b231f8601cc4 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_039_amp0.040/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier2039' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_039_amp0.040/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_039_amp0.040/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..8ae7eee53ed77798b12daf8f0ac5cd4f5f114a88 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_039_amp0.040/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier2039' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.002686873433 0.003995162734 -0.005781717959 + C 0.165185568638 0.158540914507 -0.005012619852 + C 0.166212260518 0.002319485770 0.168259363816 + C 0.004108635030 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0.917383403559 0.746807110214 0.581897993515 + C 0.753769894701 0.918019722695 0.583310187219 + C 0.667398721271 0.673215078395 0.669803389415 + C 0.832864898266 0.831503320433 0.670600888152 + C 0.836344054834 0.659959675485 0.837189546730 + C 0.668277274643 0.834270922588 0.835937885510 + C 0.741928986650 0.753775747083 0.750551553720 + C 0.916618629616 0.914099187840 0.751234075010 + C 0.920028300902 0.748311923809 0.915472707927 + C 0.750537220528 0.911564099566 0.915289783537 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_040_amp0.040/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_040_amp0.040/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_040_amp0.040/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_040_amp0.040/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_040_amp0.040/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_040_amp0.040/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_040_amp0.040/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_040_amp0.040/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..0a31916645862a1bdbc0229feb961349fa921e82 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_040_amp0.040/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier2_mid/frame_040_amp0.040", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier2_mid/frame_040_amp0.040", + "tier": "tier2_mid" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_040_amp0.040/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_040_amp0.040/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..d4e36185fe7c5a710050673d74cc187dd644372e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_040_amp0.040/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier2040' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_040_amp0.040/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_040_amp0.040/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..369e444d1217d37425addba550f8a1fe5d1e7e09 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_040_amp0.040/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier2040' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C -0.001084019537 0.003794386589 0.002276362770 + C 0.168278443632 0.166587470112 -0.001513630973 + C 0.167524530036 0.002636577991 0.168554871952 + C -0.000613167752 0.166214280044 0.166396832282 + C 0.081159441848 0.084244066069 0.085737674552 + C 0.247288556208 0.249293960950 0.079611379539 + C 0.250841641403 0.088113963954 0.249142385006 + C 0.078602738643 0.253991015625 0.246937054542 + C 0.002160587822 -0.000696642576 0.338953782407 + C 0.164373010058 0.157829539137 0.335011559197 + C 0.159476452039 0.001589367070 0.493711653710 + C -0.000406355367 0.165704978908 0.505455218958 + C 0.081011335030 0.083883452873 0.419780565208 + C 0.252318712303 0.246134013885 0.420503055643 + C 0.252979612796 0.089332045875 0.585384784416 + C 0.078432105764 0.247080963900 0.579048814817 + C 0.000387638789 0.002392835209 0.664640140990 + C 0.174276435429 0.162629279792 0.663489354520 + C 0.164226494357 0.004043246051 0.833647320976 + C 0.004254720823 0.163241197858 0.832775281416 + C 0.081798283237 0.086421900703 0.741571862580 + C 0.252119894437 0.256310074588 0.746961154358 + C 0.258835347565 0.091187338878 0.914043197292 + C 0.079046208744 0.250836790909 0.921967204606 + C -0.004931312032 0.328128969349 -0.005530534562 + C 0.166687393085 0.501456992830 0.001163652242 + C 0.166608406478 0.334899993810 0.161524180550 + C -0.002945504640 0.501969423390 0.167492887293 + C 0.082543136202 0.418815988182 0.080884927883 + C 0.253138969331 0.584692679793 0.079080085263 + C 0.256353046236 0.419641228496 0.246040289516 + C 0.082477503417 0.578629405467 0.251730245871 + C -0.004161920462 0.338929515273 0.336438513603 + C 0.159538539074 0.497235421018 0.333253502712 + C 0.161423827834 0.338174736987 0.507083983108 + C 0.001167834177 0.501702300754 0.492853828366 + C 0.081004246374 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0.749516642922 0.917636705492 0.244911479649 + C 0.667465231243 0.665184601189 0.329102708908 + C 0.840391150384 0.828804782534 0.336149017671 + C 0.836131044587 0.669348008049 0.497393987693 + C 0.665548188714 0.834374838478 0.497425560152 + C 0.746447154485 0.752854147639 0.417084606360 + C 0.917602484305 0.916694457846 0.418526637428 + C 0.924122579186 0.753336904136 0.584047862262 + C 0.755928055611 0.913096770812 0.585766964640 + C 0.667316491053 0.664447638232 0.661240788183 + C 0.830829208331 0.826747347783 0.664857102838 + C 0.831686308398 0.663947077834 0.830494556884 + C 0.662557322069 0.839471588972 0.833874801082 + C 0.749721133377 0.749238111551 0.749610774073 + C 0.919849412445 0.914623087852 0.749076631563 + C 0.919587347259 0.747574754822 0.916593331644 + C 0.756852157601 0.918627513097 0.923198797771 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_041_amp0.050/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_041_amp0.050/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_041_amp0.050/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_041_amp0.050/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_041_amp0.050/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_041_amp0.050/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_041_amp0.050/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_041_amp0.050/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..c06309a5307610280debb80eb488b379d6761caa --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_041_amp0.050/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier2_mid/frame_041_amp0.050", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier2_mid/frame_041_amp0.050", + "tier": "tier2_mid" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_041_amp0.050/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_041_amp0.050/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..f7b8267988306a6b97605f6799a2ad55b3e54f09 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_041_amp0.050/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier2041' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_041_amp0.050/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_041_amp0.050/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..7db63f76e0909e1a02b7dec1f6ec753eb8474690 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_041_amp0.050/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier2041' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.001009480428 0.003461185474 -0.005552985836 + C 0.168948795052 0.162416916705 -0.003419110157 + C 0.167634583159 -0.006229076725 0.167814501372 + C 0.004378379409 0.173867274815 0.168229473364 + C 0.083963436564 0.083790413916 0.080311086136 + C 0.254432781687 0.248198539326 0.080096803887 + C 0.247548397581 0.083644328162 0.248203735729 + C 0.080759073433 0.254003775622 0.249462524924 + C -0.005960498306 -0.002773977334 0.333879910076 + C 0.173581518185 0.176993163722 0.326341153511 + C 0.174323620277 0.000791008463 0.503411867352 + C 0.005989978514 0.166616732993 0.504729823312 + C 0.088453785249 0.090520712560 0.413132750489 + C 0.260139525432 0.248416530561 0.414934772939 + C 0.258962357535 0.079477932917 0.585265627054 + C 0.086223602154 0.245612981714 0.587012257231 + C 0.001215701049 -0.006292295241 0.670051821693 + C 0.168591810175 0.176603419178 0.677893531864 + C 0.169789641651 0.008110796821 0.835071763014 + C -0.003540692076 0.173579190498 0.831514867742 + C 0.079407928503 0.079789721103 0.750838874948 + C 0.254665917331 0.248943723644 0.751265101948 + C 0.253595020455 0.086258018357 0.906717767212 + C 0.087149165234 0.249432140733 0.922126834791 + C -0.008820513008 0.337782060586 0.005213402490 + C 0.165916925158 0.495598174747 0.001349182956 + C 0.162334148286 0.328574528583 0.161864163549 + C 0.004838779691 0.496334977527 0.168096077364 + C 0.082323615183 0.420231085606 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0.832553274901 + C 0.752882974800 0.748058978887 0.763131337131 + C 0.905264487120 0.920974247698 0.754967255915 + C 0.914587602869 0.756379732765 0.922060743965 + C 0.753352063425 0.917719869150 0.922195190360 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_042_amp0.050/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_042_amp0.050/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_042_amp0.050/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_042_amp0.050/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_042_amp0.050/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_042_amp0.050/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_042_amp0.050/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_042_amp0.050/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..606d06dcd15b1d204e2d08a62ddcec23bdb0e4e4 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_042_amp0.050/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier2_mid/frame_042_amp0.050", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier2_mid/frame_042_amp0.050", + "tier": "tier2_mid" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_042_amp0.050/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_042_amp0.050/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..8edc4ded0454f79cf6178cdccd415c4bd09fa810 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_042_amp0.050/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier2042' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_042_amp0.050/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_042_amp0.050/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..e5dada2c26f87230b05fb72b56d07015c3165f8d --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_042_amp0.050/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier2042' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.003086790279 -0.003512855125 0.004265815126 + C 0.172144303780 0.155911776226 -0.000765250066 + C 0.171218793982 -0.000030317291 0.170023540175 + C 0.007451829188 0.172911260586 0.169060674064 + C 0.080683286408 0.088598318945 0.080985285926 + C 0.253800280064 0.248903603958 0.079919649627 + C 0.251006492810 0.079150170502 0.245426453425 + C 0.090122656444 0.256174803775 0.258964611739 + C -0.003550733704 0.002631332653 0.336795539450 + C 0.168548348380 0.180375735843 0.337301768490 + C 0.169491363619 0.004514493322 0.500542519973 + C -0.000527340310 0.168858757744 0.501926880258 + C 0.090019036975 0.083369607419 0.403814876788 + C 0.246711850596 0.252726447934 0.415251981771 + C 0.252294154692 0.084301407536 0.583087853697 + C 0.083971087228 0.256219454820 0.589785448177 + C 0.006422259928 -0.002401066123 0.672194808492 + C 0.158404800528 0.164985417155 0.665579882995 + C 0.164306396640 0.003144495156 0.835448166610 + C -0.001828170127 0.171476935113 0.832627905868 + C 0.086333876177 0.077986662059 0.748026542544 + C 0.236622211609 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0.658114487874 0.337152763516 0.665882670520 + C 0.833519018964 0.508232039081 0.668791894667 + C 0.831228178463 0.340891573731 0.835456007505 + C 0.676697705807 0.503225297089 0.839582398308 + C 0.753921958879 0.417219316170 0.756161746946 + C 0.911106705024 0.585449062817 0.755704861862 + C 0.925689483757 0.425076112454 0.919397569373 + C 0.745901732881 0.583565830890 0.916389289925 + C 0.659940472108 0.664101897545 0.001130919771 + C 0.834316727099 0.833703580328 0.001618841307 + C 0.833318611393 0.659404081561 0.157689121303 + C 0.659469434083 0.828535772275 0.170277156232 + C 0.751351684611 0.748334445489 0.083812105710 + C 0.920512276331 0.919172394909 0.078363861048 + C 0.916171637550 0.750723692674 0.253944182018 + C 0.752601115052 0.915854257503 0.256132081169 + C 0.660520686075 0.662516764781 0.331312854383 + C 0.831609839624 0.831242261354 0.326756532103 + C 0.826681320896 0.665054945184 0.493942923491 + C 0.670658488079 0.837098464891 0.500189778051 + C 0.742952316804 0.754440605806 0.410279402839 + C 0.910876458209 0.913398241810 0.418755721614 + C 0.917918235287 0.756713409294 0.578934730529 + C 0.743658679485 0.916503587856 0.583835891503 + C 0.673697157610 0.668342340250 0.668682498885 + C 0.836807638350 0.827629160780 0.666567845744 + C 0.832810433996 0.666017179177 0.829416866815 + C 0.663404402737 0.831108711926 0.836792264509 + C 0.752003554639 0.751006299960 0.753533905552 + C 0.921988818488 0.912905482432 0.753509512880 + C 0.915453924959 0.757974194453 0.916270139609 + C 0.751031718356 0.916143568329 0.920242668329 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_043_amp0.050/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_043_amp0.050/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_043_amp0.050/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_043_amp0.050/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_043_amp0.050/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_043_amp0.050/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_043_amp0.050/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_043_amp0.050/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..5d042398cafcb68696749378a3218ca18af97cf7 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_043_amp0.050/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier2_mid/frame_043_amp0.050", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier2_mid/frame_043_amp0.050", + "tier": "tier2_mid" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_043_amp0.050/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_043_amp0.050/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..8443b2c4cdf388e3d3c1b5bed4fb30fa8372020e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_043_amp0.050/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier2043' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_043_amp0.050/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_043_amp0.050/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..eb19b7f1f22c9983816f5cdad7de09b2907be6b2 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_043_amp0.050/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier2043' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.006530021514 -0.004836185904 -0.003938836642 + C 0.170611495109 0.165819049330 -0.000488990304 + C 0.163203091238 -0.000354655670 0.172954353590 + C 0.004937407251 0.165684194695 0.167312336668 + C 0.081691774321 0.080711604166 0.086969633497 + C 0.247817315284 0.254903513042 0.083116826054 + C 0.249512588416 0.077039705238 0.255586326394 + C 0.088055063413 0.255043576998 0.252137283861 + C 0.001867343440 -0.008371753080 0.337634834396 + C 0.169252859313 0.168210225813 0.326647616757 + C 0.173672519425 -0.000168955024 0.505694776939 + C -0.004797733323 0.166300293231 0.496885081797 + C 0.072860313178 0.082434697999 0.415638330122 + C 0.260145145306 0.254850536865 0.422555259647 + C 0.243613928818 0.079882303011 0.584403230935 + C 0.085958403969 0.240221976525 0.588990743336 + C 0.004218913365 0.000921260365 0.669774537459 + C 0.164772067015 0.167159377445 0.667113707304 + C 0.168358900434 -0.000031682376 0.841363267162 + C 0.003788532761 0.158608532366 0.836459855810 + C 0.083070754822 0.080360333151 0.753920061123 + C 0.253943407969 0.250390285874 0.747779063998 + C 0.250675665719 0.086535031500 0.918469203583 + C 0.077193079472 0.251082031922 0.908149833414 + C -0.000419777260 0.330853948432 0.003573157064 + C 0.169962887605 0.501383277246 0.000191153935 + C 0.170030107362 0.330940531627 0.166259749193 + C -0.003721908235 0.498565566612 0.172925461711 + C 0.081044743527 0.414370902826 0.088721534295 + C 0.241553857776 0.586305811213 0.085880068244 + C 0.250785485405 0.418650712775 0.254607251609 + C 0.084098049708 0.577790504619 0.256809339366 + C -0.001947131513 0.339216981340 0.339138297707 + 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0.666266430554 0.169293821445 0.503341359239 + C 0.754343651364 0.067356516673 0.419316271227 + C 0.917590774324 0.245789406997 0.415042966823 + C 0.905768054620 0.083148093062 0.586436444059 + C 0.749866745546 0.248891653819 0.593072655175 + C 0.673464530416 -0.000354406259 0.665668421804 + C 0.837197205311 0.160207011726 0.663699305530 + C 0.831852110961 0.001353160977 0.837695906074 + C 0.660812562728 0.166881743813 0.839753993725 + C 0.750674350666 0.087184907325 0.746964965967 + C 0.914646224794 0.255496495455 0.742928861937 + C 0.913549334005 0.079530892743 0.924004251665 + C 0.760987116113 0.249213131657 0.924903612869 + C 0.671141185153 0.321156918894 -0.002860706865 + C 0.835524696791 0.494755733010 0.001807594873 + C 0.826876651785 0.335200015332 0.165415676828 + C 0.654261038281 0.502562741499 0.164827256740 + C 0.758910904477 0.416859643083 0.085549770728 + C 0.918791948356 0.579232844972 0.081149182333 + C 0.920738098914 0.418009078999 0.250860652336 + C 0.756034249570 0.583041068887 0.254907975499 + C 0.668894992335 0.343080540849 0.334655042167 + C 0.834076292734 0.506098203427 0.335466640617 + C 0.835962467012 0.338257527104 0.497569901697 + C 0.667825973182 0.505561153988 0.502662966639 + C 0.752798986242 0.409546943601 0.427677371377 + C 0.914743399139 0.591124736380 0.418051184685 + C 0.922263528391 0.416814217669 0.589788071593 + C 0.747127860671 0.577626493848 0.590173388933 + C 0.667664452945 0.337740119547 0.666190163565 + C 0.833899792274 0.507575049489 0.664719398444 + C 0.844445978103 0.334813550387 0.834052733301 + C 0.654798054830 0.499106743565 0.832610195070 + C 0.746976397812 0.417702820878 0.749545928073 + C 0.917551487690 0.581579112251 0.755591745058 + C 0.915765286357 0.407670844332 0.916628720450 + C 0.746790292100 0.577441876405 0.917005266731 + C 0.657892700154 0.653896384428 0.000506748593 + C 0.840901772959 0.834172116655 -0.009014942384 + C 0.828560935164 0.663967087307 0.163962206083 + C 0.661195247550 0.832068816213 0.171173252795 + C 0.750834736490 0.744778645424 0.077715641459 + C 0.913054754629 0.919615091419 0.081013816115 + C 0.916968985055 0.756148785901 0.243758078924 + C 0.749582312939 0.918990832725 0.244820846226 + C 0.670973798344 0.661931755014 0.334290020972 + C 0.832890051849 0.832642076142 0.330698288159 + C 0.836513313213 0.659743374370 0.507026845439 + C 0.669425054271 0.838511871674 0.497926921080 + C 0.757292708954 0.739134318485 0.419575717695 + C 0.915418278378 0.921564273262 0.414618454026 + C 0.922849658813 0.750413154008 0.584828091399 + C 0.756486887912 0.921263719979 0.573284084273 + C 0.666129127451 0.674275093174 0.664974510245 + C 0.830829733702 0.833770158249 0.663682970864 + C 0.833723071546 0.680174607279 0.835116582442 + C 0.664758955329 0.829705970207 0.835156782815 + C 0.747885876860 0.746993432861 0.749492443659 + C 0.922463119749 0.906781532535 0.744196085629 + C 0.918269581741 0.750697081951 0.907338190336 + C 0.749263157662 0.929440384976 0.914443467822 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_044_amp0.050/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_044_amp0.050/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_044_amp0.050/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_044_amp0.050/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_044_amp0.050/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_044_amp0.050/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_044_amp0.050/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_044_amp0.050/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..07d43aa8b2225b6a7661e80a77998d54db12cf77 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_044_amp0.050/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier2_mid/frame_044_amp0.050", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier2_mid/frame_044_amp0.050", + "tier": "tier2_mid" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_044_amp0.050/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_044_amp0.050/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..86daa969a1db9b2822b1b113b649b726534dcd93 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_044_amp0.050/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier2044' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_044_amp0.050/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_044_amp0.050/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..e50cf3142ae723576e73034ec0883ae5b272b6d8 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_044_amp0.050/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier2044' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C -0.004145172108 -0.002225598503 0.000601329603 + C 0.172631652248 0.171477972729 0.000791043975 + C 0.164454658406 0.008570816107 0.162977470121 + C -0.003529947407 0.166913135448 0.160114717470 + C 0.077183868683 0.074594815616 0.089338001714 + C 0.250024260961 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0.410050328171 0.750203034065 + C 0.922958785294 0.590056917944 0.750032973801 + C 0.921708907299 0.417355296365 0.917569471425 + C 0.743520172056 0.574208516117 0.918817579754 + C 0.667550379105 0.666814601683 0.004860584333 + C 0.831584169050 0.839364783119 -0.003599583564 + C 0.837202851701 0.657641498692 0.172499179839 + C 0.666474438019 0.838827892213 0.164930943985 + C 0.741578322513 0.755735498909 0.079875468766 + C 0.914159110615 0.922626890268 0.087042191929 + C 0.923279833248 0.742930095519 0.251737536264 + C 0.749692084264 0.913989146107 0.252701413611 + C 0.668627834728 0.661896069787 0.335482138872 + C 0.835555211167 0.841525816795 0.333577190372 + C 0.835889690699 0.668759440909 0.495684897393 + C 0.666341600862 0.832365568690 0.502203781075 + C 0.755294163880 0.752368667784 0.421702156418 + C 0.916908812345 0.915001860058 0.418903484917 + C 0.910359727201 0.751683212975 0.582381753236 + C 0.740394359322 0.924294823916 0.584905630583 + C 0.667389038036 0.671360743057 0.659733911475 + C 0.827847843198 0.824387345862 0.667384632520 + C 0.831366798790 0.664412247088 0.838921739152 + C 0.666229398684 0.825508091823 0.824279940269 + C 0.744199122978 0.757440953615 0.748843195829 + C 0.921504554214 0.913497716646 0.752254470416 + C 0.915624192893 0.753097841333 0.918456575862 + C 0.741179498772 0.917184200742 0.916462213844 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_045_amp0.050/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_045_amp0.050/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_045_amp0.050/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_045_amp0.050/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_045_amp0.050/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_045_amp0.050/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_045_amp0.050/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_045_amp0.050/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..f0b69675850075a86b60965f50e61a2d50eb6cab --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_045_amp0.050/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier2_mid/frame_045_amp0.050", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier2_mid/frame_045_amp0.050", + "tier": "tier2_mid" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_045_amp0.050/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_045_amp0.050/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..f757e215fc00dccdd3bb4c4e80f8a76cb7aeb3fb --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_045_amp0.050/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier2045' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_045_amp0.050/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_045_amp0.050/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..c136f88352ee7e9adda410516f32c126cfb033df --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_045_amp0.050/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier2045' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.001260182608 0.003401770691 -0.001660333098 + C 0.159871293766 0.167464526146 -0.008082168116 + C 0.169165035604 -0.002418277719 0.174560948733 + C -0.003907644389 0.172040600272 0.167069947640 + C 0.079933917704 0.080510030953 0.080525134229 + C 0.257515578899 0.250234216936 0.083574753305 + C 0.248590943804 0.088996274200 0.250567053904 + C 0.083025118700 0.250035755717 0.247788620061 + C -0.003832686562 -0.001415807867 0.330822373698 + C 0.165816222643 0.163933243549 0.333065077222 + C 0.161883471616 0.002419000696 0.510402850335 + C 0.003891645787 0.166364591043 0.497104896226 + C 0.087627899790 0.084699121748 0.413695648152 + C 0.246180131359 0.246700841073 0.411995864334 + C 0.253867875232 0.083678284858 0.586376859997 + C 0.080460464416 0.248401724314 0.580916450399 + C -0.002208957698 0.002242843544 0.669948749881 + C 0.173717271047 0.165369056498 0.677509726738 + C 0.159634535768 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0.827658692513 0.333617138303 + C 0.831945395673 0.661943539641 0.494844497541 + C 0.665377466156 0.846946481200 0.503253471667 + C 0.754672433872 0.746811683952 0.423277363768 + C 0.921921879144 0.918506257140 0.413730914100 + C 0.918962996923 0.746000177633 0.572208440703 + C 0.744364734761 0.918204580087 0.578861321644 + C 0.664361781725 0.664959929851 0.665564645389 + C 0.831428258759 0.834480741757 0.663424882333 + C 0.838729682179 0.666940839265 0.829329904108 + C 0.658835593513 0.822748330813 0.834644433737 + C 0.748742913996 0.741441726211 0.747378231650 + C 0.919152775172 0.920824502756 0.753252310327 + C 0.904172720307 0.745039355484 0.916378421145 + C 0.756572703008 0.920247065524 0.911176816324 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_046_amp0.050/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_046_amp0.050/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_046_amp0.050/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_046_amp0.050/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_046_amp0.050/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_046_amp0.050/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_046_amp0.050/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_046_amp0.050/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..0949b8901b64e753ab20b100f20567c024384254 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_046_amp0.050/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier2_mid/frame_046_amp0.050", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier2_mid/frame_046_amp0.050", + "tier": "tier2_mid" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_046_amp0.050/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_046_amp0.050/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..fb7feb5ebc887b715031e1b0411d40b388db8299 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_046_amp0.050/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier2046' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_046_amp0.050/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_046_amp0.050/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..94be849170a6e583c259a1a73529c25918f70b0d --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_046_amp0.050/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier2046' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.012113639780 0.003949992624 -0.007996364623 + C 0.158675910430 0.163429082989 0.005857432967 + C 0.166506196774 -0.008666625397 0.167832828050 + C 0.003938951642 0.165153074471 0.161244835513 + C 0.078892527980 0.082712974223 0.085221329069 + C 0.253724165914 0.256920919669 0.085845533486 + C 0.247815823609 0.085083209795 0.249150649603 + C 0.081845180588 0.253503191455 0.242471611154 + C -0.002498423432 -0.004445939218 0.335285619547 + C 0.167236968159 0.163564389805 0.334173956438 + C 0.158075785917 0.000941186498 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0.920459498825 0.746292877288 0.920583998355 + C 0.756861050251 0.913856126542 0.912866262194 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_047_amp0.050/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_047_amp0.050/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_047_amp0.050/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_047_amp0.050/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_047_amp0.050/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_047_amp0.050/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_047_amp0.050/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_047_amp0.050/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..8229027462354e302a73cb660c97b51fb5a4a071 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_047_amp0.050/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier2_mid/frame_047_amp0.050", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier2_mid/frame_047_amp0.050", + "tier": "tier2_mid" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_047_amp0.050/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_047_amp0.050/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..5f9e3604f8e6b1282cec2f000ac488dce76a00f5 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_047_amp0.050/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier2047' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_047_amp0.050/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_047_amp0.050/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..bcbe1439207418029a4ef1c96fb62e891d15eba6 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_047_amp0.050/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier2047' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C -0.004013035769 -0.004035069011 0.004101267376 + C 0.171545533681 0.173315580544 0.003259374388 + C 0.164965502557 0.002503643528 0.163219762582 + C -0.001982596773 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0.581683633386 + C 0.754727596039 0.917499194983 0.581473611612 + C 0.663201553181 0.669090755497 0.674418198687 + C 0.826911031700 0.831666415127 0.667011720166 + C 0.836018560398 0.659065777824 0.829213510599 + C 0.672727478683 0.830954589493 0.831836298069 + C 0.745194944798 0.749342230359 0.753675593795 + C 0.911114760071 0.913233374633 0.747020241149 + C 0.921179524191 0.753800889628 0.912464719773 + C 0.751722555185 0.920868925114 0.924042940421 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_048_amp0.050/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_048_amp0.050/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_048_amp0.050/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_048_amp0.050/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_048_amp0.050/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_048_amp0.050/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_048_amp0.050/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_048_amp0.050/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..b720aa589e57b1065fc38bfa1367921317900b8b --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_048_amp0.050/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier2_mid/frame_048_amp0.050", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier2_mid/frame_048_amp0.050", + "tier": "tier2_mid" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_048_amp0.050/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_048_amp0.050/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..fd3236909ba390c7c731976672f1b8b3649a9c22 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_048_amp0.050/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier2048' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_048_amp0.050/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_048_amp0.050/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..ab6574f4df35cb8efbf58dfb79fde367aaf34377 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_048_amp0.050/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier2048' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 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0.752954699323 0.914728403292 0.251502285110 + C 0.668526440013 0.668804720978 0.330620672530 + C 0.837509285259 0.839062229652 0.328378188693 + C 0.833615275226 0.665605047353 0.503683112691 + C 0.670827729169 0.833618628333 0.501736047507 + C 0.758182785517 0.747016735060 0.413259827550 + C 0.919733196894 0.921616452117 0.418492671349 + C 0.920663528206 0.749856875856 0.582722962440 + C 0.755515435558 0.911679419495 0.585982485495 + C 0.658482539643 0.670463269569 0.664522084874 + C 0.835480286059 0.836186600617 0.667882506299 + C 0.829517561139 0.670811632048 0.829021585398 + C 0.659804022969 0.840318529363 0.839136567507 + C 0.747854810029 0.759983792430 0.745461386024 + C 0.917119524884 0.911382792680 0.754778816459 + C 0.923495226609 0.739853946420 0.915462040104 + C 0.749692675468 0.912710818084 0.911296899151 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_049_amp0.050/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_049_amp0.050/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_049_amp0.050/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_049_amp0.050/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_049_amp0.050/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_049_amp0.050/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_049_amp0.050/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_049_amp0.050/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..da204a332babf71d457156252a72a2b7d690df97 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_049_amp0.050/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier2_mid/frame_049_amp0.050", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier2_mid/frame_049_amp0.050", + "tier": "tier2_mid" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_049_amp0.050/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_049_amp0.050/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..3203ba97fc5d8bd55c0692729e24ca1bf476ce15 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_049_amp0.050/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier2049' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_049_amp0.050/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_049_amp0.050/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..77390886ff5387e447736b28e236227052071c90 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_049_amp0.050/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier2049' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C -0.002207260253 -0.000586663988 -0.006778139079 + C 0.174315648211 0.168841612421 -0.001220816390 + C 0.164217842822 0.003221832597 0.167183971354 + C -0.003436737078 0.164520996312 0.169320352880 + C 0.084110144257 0.076240225426 0.084421956737 + C 0.247591454739 0.254497506038 0.092539188215 + C 0.247101402274 0.077899319507 0.246022589267 + C 0.084035599283 0.255801838250 0.257178444300 + C 0.005854361599 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0.832071040705 + C 0.750406578306 0.749984116623 0.756782589803 + C 0.910604985068 0.917800222864 0.751428800350 + C 0.910068862331 0.745463197499 0.911007898423 + C 0.748654406061 0.923755280028 0.926285009170 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_050_amp0.050/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_050_amp0.050/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_050_amp0.050/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_050_amp0.050/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_050_amp0.050/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_050_amp0.050/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_050_amp0.050/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_050_amp0.050/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..a388b1b593c77cfe1fdb8f0cdc11120af28c769d --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_050_amp0.050/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier2_mid/frame_050_amp0.050", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier2_mid/frame_050_amp0.050", + "tier": "tier2_mid" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_050_amp0.050/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_050_amp0.050/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..64446ebd147483bd8f5d7263be5b8f0d98efadfc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_050_amp0.050/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier2050' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_050_amp0.050/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_050_amp0.050/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..c99ba661fd782b09b848fbe1a7d9c318c1b74d38 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_050_amp0.050/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier2050' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C -0.001034416389 -0.002902642026 -0.005529685205 + C 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0.749562278140 0.421790667646 + C 0.924585470752 0.916682687333 0.410523898933 + C 0.917754295434 0.748174167803 0.574762888017 + C 0.752060055878 0.917122317122 0.580975119160 + C 0.669512793738 0.672990766620 0.667558505982 + C 0.829557817047 0.827565079078 0.669505750335 + C 0.835726232754 0.675733121402 0.825188682819 + C 0.660519220099 0.828694710384 0.835200765824 + C 0.758152236109 0.743051934559 0.754677777507 + C 0.914942871095 0.913973470888 0.750785199826 + C 0.915553261153 0.750634749212 0.926355146931 + C 0.747871414391 0.916010704767 0.912310027408 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_051_amp0.050/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_051_amp0.050/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_051_amp0.050/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_051_amp0.050/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_051_amp0.050/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_051_amp0.050/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_051_amp0.050/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_051_amp0.050/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..4e8a314395f7cf2fc617209917b5b7cc4a8a6ae3 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_051_amp0.050/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier2_mid/frame_051_amp0.050", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier2_mid/frame_051_amp0.050", + "tier": "tier2_mid" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_051_amp0.050/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_051_amp0.050/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..d4721d5674cd50bc6b9ee1d314b9790377e57847 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_051_amp0.050/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier2051' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_051_amp0.050/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_051_amp0.050/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..f95651e433a7ea5f4758928c1afd0dbfb2d3b590 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_051_amp0.050/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier2051' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.003080391638 -0.007324257467 0.003976759569 + C 0.162591574107 0.159672449054 0.002966815450 + C 0.168118816931 0.000598991154 0.170341698909 + C -0.003291826773 0.162928482071 0.163457874713 + C 0.084002881187 0.076584216064 0.080150586254 + C 0.251554042292 0.252815651285 0.088399349264 + C 0.251902704462 0.079825725703 0.251979315093 + C 0.086065668603 0.253839086758 0.248243275160 + C -0.004303471123 0.002331341485 0.336237274673 + C 0.171080677040 0.169424173240 0.330685682241 + C 0.170030715331 0.004754858473 0.504956222921 + C -0.005400386622 0.168880387536 0.498147770961 + C 0.085631977387 0.082530439118 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+K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_052_amp0.050/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_052_amp0.050/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_052_amp0.050/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_052_amp0.050/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_052_amp0.050/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_052_amp0.050/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_052_amp0.050/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_052_amp0.050/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..e2e1ecdd2e12591342698041d1614cf070fddd75 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_052_amp0.050/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier2_mid/frame_052_amp0.050", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier2_mid/frame_052_amp0.050", + "tier": "tier2_mid" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_052_amp0.050/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_052_amp0.050/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..c6257099ef9841bf2758d8daf556b169b5441171 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_052_amp0.050/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier2052' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_052_amp0.050/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_052_amp0.050/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..3aa066aa295d5b8d3e205e353cbe4941e0ea333e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_052_amp0.050/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier2052' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C -0.001077727721 0.004247464775 0.003622382667 + C 0.167853600418 0.166136387609 0.004766417975 + C 0.161308968348 0.000494172151 0.171326677546 + C -0.002751138230 0.153786512563 0.168892494284 + C 0.080073694688 0.085533574067 0.080928743264 + C 0.246851834945 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0.666348897119 + C 0.830082271995 0.835125026133 0.669966840325 + C 0.828442765688 0.667209357178 0.826844586371 + C 0.666512242700 0.837171441262 0.827552672470 + C 0.756611438864 0.753515815119 0.753390847936 + C 0.914853550815 0.919760963022 0.746598644767 + C 0.915761450962 0.754260048485 0.925713283418 + C 0.740423525438 0.916796674384 0.920170903140 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_053_amp0.050/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_053_amp0.050/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_053_amp0.050/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_053_amp0.050/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_053_amp0.050/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_053_amp0.050/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_053_amp0.050/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_053_amp0.050/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..d6e845225abc4c16911275df6bee76582a43699b --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_053_amp0.050/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier2_mid/frame_053_amp0.050", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier2_mid/frame_053_amp0.050", + "tier": "tier2_mid" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_053_amp0.050/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_053_amp0.050/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..17a34e280ad16c9ee6e1b70c3d58296c18405f26 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_053_amp0.050/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier2053' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_053_amp0.050/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_053_amp0.050/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..05c689f978505b272cf78c4c0875b3aebbdefd42 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_053_amp0.050/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier2053' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 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0.828266902488 0.325740810981 + C 0.831207964485 0.669496495888 0.499463546833 + C 0.667237354928 0.836818444970 0.497554070478 + C 0.753105867092 0.746434196313 0.413228180567 + C 0.920350526026 0.918893886041 0.414224669565 + C 0.919604151929 0.747943111667 0.583678512131 + C 0.743556055158 0.914094497846 0.578757861913 + C 0.668120770747 0.661919873020 0.668703368020 + C 0.833628041311 0.836756503099 0.669313120004 + C 0.822313912804 0.667121141024 0.833189733523 + C 0.673019499276 0.845571567614 0.829284306570 + C 0.746173977872 0.750085753938 0.755358936454 + C 0.920866181239 0.915644486245 0.748406781776 + C 0.917333667192 0.744208063894 0.913233875758 + C 0.754510581250 0.911017126549 0.918086685786 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_054_amp0.050/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_054_amp0.050/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_054_amp0.050/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_054_amp0.050/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_054_amp0.050/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_054_amp0.050/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_054_amp0.050/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_054_amp0.050/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..f6d2897762f8359a43b216029897876ce25030af --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_054_amp0.050/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier2_mid/frame_054_amp0.050", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier2_mid/frame_054_amp0.050", + "tier": "tier2_mid" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_054_amp0.050/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_054_amp0.050/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..238e24a6c1545512666b8d028bbbf8ae21c80994 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_054_amp0.050/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier2054' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_054_amp0.050/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_054_amp0.050/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..1b1d1abbc0fce81b3952b692f8dd8d1f01dda6ac --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_054_amp0.050/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier2054' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.000699830089 0.001547323092 0.001360918129 + C 0.165516427564 0.163756980129 -0.000445894347 + C 0.161201496780 0.004354492909 0.164322435759 + C 0.001876152915 0.176416264819 0.171185689916 + C 0.088505760725 0.076203249340 0.090701019142 + C 0.251862748799 0.253369616508 0.087261575271 + C 0.244465367071 0.084011228084 0.235964217366 + C 0.074580931153 0.247324375106 0.247963341514 + C -0.000511435357 0.004895908983 0.329852256444 + C 0.169803734147 0.163014022113 0.331110688760 + C 0.165356343807 -0.005759388869 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0.739667678143 + C 0.910619060026 0.751126892254 0.913803242293 + C 0.744907750537 0.913512718611 0.909899929652 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_055_amp0.050/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_055_amp0.050/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_055_amp0.050/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_055_amp0.050/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_055_amp0.050/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_055_amp0.050/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_055_amp0.050/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_055_amp0.050/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..c553f514c31fe4fa8df0d7fd4b59f113a5329c6b --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_055_amp0.050/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier2_mid/frame_055_amp0.050", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier2_mid/frame_055_amp0.050", + "tier": "tier2_mid" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_055_amp0.050/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_055_amp0.050/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..ec1e13d890c44a0334202d23b17d751f704e3059 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_055_amp0.050/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier2055' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_055_amp0.050/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_055_amp0.050/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..42982b515a929492f48f3ecb73d3d2cd1e6042fb --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_055_amp0.050/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier2055' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C -0.002625865402 -0.009633769858 -0.003517062242 + C 0.164933192295 0.166696784421 0.002420611138 + C 0.165323214854 -0.005412967960 0.164887843292 + C -0.008100135021 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0.754462524202 0.580036414581 + C 0.747265585843 0.926447724460 0.578257190383 + C 0.670527979735 0.664525302672 0.669615640827 + C 0.838656890005 0.833472301371 0.672395846883 + C 0.832368627365 0.672657073646 0.837922250955 + C 0.675649829452 0.833875208002 0.830711571001 + C 0.755794922141 0.750789554935 0.745007160336 + C 0.918782580626 0.917527751622 0.745679714879 + C 0.920411041719 0.753812402233 0.917561127719 + C 0.756440483210 0.916259799565 0.913641480388 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_056_amp0.050/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_056_amp0.050/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_056_amp0.050/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_056_amp0.050/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_056_amp0.050/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_056_amp0.050/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_056_amp0.050/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_056_amp0.050/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..6d984ce86bdb303730db8f1c704bc402d94a4a70 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_056_amp0.050/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier2_mid/frame_056_amp0.050", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier2_mid/frame_056_amp0.050", + "tier": "tier2_mid" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_056_amp0.050/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_056_amp0.050/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..ce510c4d411e9a2f933c57cb35258080a7d62eb7 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_056_amp0.050/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier2056' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_056_amp0.050/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_056_amp0.050/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..2fc68820aa656901bd127568d51c7d38cef304bf --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_056_amp0.050/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier2056' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 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0.254520591782 + C 0.751464595994 0.917131295576 0.253848674491 + C 0.668502693344 0.662912313246 0.335812993953 + C 0.834155483338 0.828032167615 0.334367149373 + C 0.831921937307 0.664921931078 0.493266006385 + C 0.670787927921 0.827553303775 0.490891474354 + C 0.759504136063 0.749386617806 0.417679088609 + C 0.917758965271 0.911700806589 0.413509562618 + C 0.920591289223 0.754488171407 0.586380782087 + C 0.749309663351 0.915167047921 0.575445814736 + C 0.669705026367 0.671640550892 0.667038213536 + C 0.829319196344 0.832071208170 0.669734488722 + C 0.836773686693 0.670712859327 0.828888613117 + C 0.669902387180 0.836624105219 0.834051571288 + C 0.741248755836 0.752479514237 0.744774580481 + C 0.919265891959 0.917150197472 0.743040880779 + C 0.907975589121 0.741024117422 0.919713061111 + C 0.745730056747 0.914918650448 0.914095060632 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_057_amp0.050/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_057_amp0.050/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_057_amp0.050/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_057_amp0.050/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_057_amp0.050/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_057_amp0.050/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_057_amp0.050/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_057_amp0.050/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..ef3a05aadbbb75de41f36fe9c635af1581255170 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_057_amp0.050/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier2_mid/frame_057_amp0.050", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier2_mid/frame_057_amp0.050", + "tier": "tier2_mid" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_057_amp0.050/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_057_amp0.050/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..1a61d56aeb0e4f2eefdfa487ffe017ff1f2d43d0 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_057_amp0.050/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier2057' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_057_amp0.050/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_057_amp0.050/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..1c305eae4286d7ac5b0045b8579595d7c5632829 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_057_amp0.050/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier2057' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.012475846093 0.000190703177 -0.000398098372 + C 0.164548226324 0.172284231880 -0.007668927468 + C 0.174940781281 0.007877647493 0.170657778342 + C 0.001631401563 0.169582943488 0.166234134950 + C 0.078992992969 0.081841162957 0.087576848418 + C 0.249774770086 0.254067116028 0.092455573540 + C 0.258370911002 0.083914947800 0.257486919671 + C 0.082852235687 0.248080381851 0.253373621067 + C -0.007284084189 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0.831821670930 + C 0.752211026163 0.757984759778 0.746726492356 + C 0.910299657761 0.920157089576 0.755474019028 + C 0.916825207305 0.752271451728 0.920312305640 + C 0.754285503582 0.919476707469 0.922214115134 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_058_amp0.050/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_058_amp0.050/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_058_amp0.050/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_058_amp0.050/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_058_amp0.050/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_058_amp0.050/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_058_amp0.050/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_058_amp0.050/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..144931ed8f196c831b469d2ca5e76a81c63db489 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_058_amp0.050/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier2_mid/frame_058_amp0.050", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier2_mid/frame_058_amp0.050", + "tier": "tier2_mid" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_058_amp0.050/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_058_amp0.050/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..40a33913817f5fea26543c4d659a2635fbf68e09 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_058_amp0.050/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier2058' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_058_amp0.050/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_058_amp0.050/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..d07f13863226ec9c05482cccc3fd66a8a6446d6b --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_058_amp0.050/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier2058' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.008397370936 0.000328143615 0.005928853985 + C 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0.747539729164 0.753394628084 0.424010293148 + C 0.920994040971 0.920553284168 0.419500913443 + C 0.913736923286 0.752916725062 0.574001262267 + C 0.752108639966 0.913035524979 0.583905924599 + C 0.666990353531 0.659979578044 0.665634663733 + C 0.829108074086 0.832261153734 0.666344747697 + C 0.832302544621 0.664119010829 0.829218477910 + C 0.665471044821 0.831528840702 0.834687496210 + C 0.743110103436 0.747282183510 0.750145161609 + C 0.912419217048 0.914307272208 0.763300482184 + C 0.922696353152 0.739504760519 0.909504203540 + C 0.751762369541 0.913921256797 0.923324819480 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_059_amp0.050/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_059_amp0.050/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_059_amp0.050/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_059_amp0.050/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_059_amp0.050/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_059_amp0.050/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_059_amp0.050/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_059_amp0.050/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..f40e8ccf56e60538ba0604e6c3754edd26a67f40 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_059_amp0.050/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier2_mid/frame_059_amp0.050", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier2_mid/frame_059_amp0.050", + "tier": "tier2_mid" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_059_amp0.050/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_059_amp0.050/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..4bc654599d8d4b2e2e16ea1a685aa859668200ab --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_059_amp0.050/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier2059' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_059_amp0.050/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_059_amp0.050/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..ce90b5da906655c00b6d51775d1e43e31b5ecda5 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_059_amp0.050/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier2059' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C -0.004994852572 -0.002564884453 -0.003945404785 + C 0.164097187764 0.168855620614 0.003991806194 + C 0.166832373114 0.003805231849 0.167689204096 + C -0.006624258999 0.169265112745 0.169688650938 + C 0.091306551477 0.085173365919 0.090023374075 + C 0.253196170818 0.251239267639 0.077072635084 + C 0.255510358015 0.092481559642 0.241535651538 + C 0.079891122852 0.247171990966 0.252903665118 + C 0.008610440732 0.004144976437 0.331500069416 + C 0.171119703836 0.168737959826 0.337167951057 + C 0.157904147583 -0.001499035901 0.497940168243 + C 0.002513255695 0.164163620088 0.505108570111 + C 0.081921102104 0.087497564354 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0.916820331364 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_060_amp0.050/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_060_amp0.050/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_060_amp0.050/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_060_amp0.050/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_060_amp0.050/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_060_amp0.050/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_060_amp0.050/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_060_amp0.050/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..95e7a69d368332c07ea231f6adbd9388c3290ff3 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_060_amp0.050/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier2_mid/frame_060_amp0.050", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier2_mid/frame_060_amp0.050", + "tier": "tier2_mid" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_060_amp0.050/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_060_amp0.050/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..bea86e854db1cc27c4a743ad7731714359f3689d --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_060_amp0.050/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier2060' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_060_amp0.050/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_060_amp0.050/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..16e7b55a2a3aa79d1b0ec4ba6efbc59a563be83c --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_060_amp0.050/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier2060' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C -0.003635201448 0.001246413338 -0.002689620689 + C 0.168721796621 0.174565977614 0.009781753082 + C 0.161173342261 -0.005696179115 0.169223197261 + C -0.002955645088 0.163076830911 0.172719169022 + C 0.086677490273 0.081368535063 0.084338404682 + C 0.242452519056 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0.669506078373 0.663717024661 + C 0.830379328684 0.832760353420 0.662812462941 + C 0.838095989178 0.659149833839 0.835528024814 + C 0.666314218260 0.837688588283 0.834318846147 + C 0.748829848357 0.756703712864 0.746998983910 + C 0.916766201214 0.921537455869 0.750932928439 + C 0.911456593419 0.753403749977 0.913977633189 + C 0.747848054425 0.914547966200 0.922296213290 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_061_amp0.060/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_061_amp0.060/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_061_amp0.060/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_061_amp0.060/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_061_amp0.060/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_061_amp0.060/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_061_amp0.060/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_061_amp0.060/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..f2024addc40413191175d5d44197f475d031b7cd --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_061_amp0.060/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier2_mid/frame_061_amp0.060", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier2_mid/frame_061_amp0.060", + "tier": "tier2_mid" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_061_amp0.060/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_061_amp0.060/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..ab15e8d93fb3f76d29b542e86d9d0654ecb455a0 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_061_amp0.060/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier2061' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_061_amp0.060/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_061_amp0.060/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..2c150b83b67d1318f0c3453fcf7cdf8f5fcb72a9 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_061_amp0.060/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier2061' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 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0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_062_amp0.060/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_062_amp0.060/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_062_amp0.060/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_062_amp0.060/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_062_amp0.060/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_062_amp0.060/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..97e7a2fa47ca6ac1dd8f2f397abca9294c713410 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_062_amp0.060/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier2_mid/frame_062_amp0.060", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier2_mid/frame_062_amp0.060", + "tier": "tier2_mid" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_062_amp0.060/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_062_amp0.060/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..e9f13f196f3fa292a6139796e6467c6101759fb6 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_062_amp0.060/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier2062' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_062_amp0.060/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_062_amp0.060/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..6241170efc07133ba948fc57bc1af98a192d8c27 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_062_amp0.060/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier2062' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.004940725584 0.002541668703 -0.001657695601 + C 0.166675783325 0.175868201837 0.002314178055 + C 0.168234665039 -0.002243222660 0.164190472835 + C 0.001710602195 0.159337663739 0.169011943482 + C 0.079316438863 0.086583843904 0.090152360621 + C 0.248107396406 0.249954724472 0.088149804236 + C 0.259165188731 0.083826947113 0.254866821107 + C 0.093092585813 0.251497446290 0.250142866993 + C -0.003042561975 -0.000799469743 0.336249329839 + C 0.167151182171 0.177967537038 0.333272948288 + C 0.160329117620 -0.000757495568 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0.835409924684 0.005626529788 + C 0.839773807838 0.666274640420 0.168733012289 + C 0.658807567771 0.834518588215 0.164395962704 + C 0.746087011601 0.741403825154 0.087058594184 + C 0.908790125253 0.911799606254 0.091206631381 + C 0.910876506246 0.733411228975 0.255533154038 + C 0.760969744703 0.917320717171 0.241812594271 + C 0.669130829879 0.667854931753 0.329919005512 + C 0.826074718459 0.830142728808 0.331300133066 + C 0.824757546294 0.671026719386 0.498873728278 + C 0.655615113052 0.837991288830 0.504008987284 + C 0.752502342946 0.745144443823 0.411319049315 + C 0.921489786783 0.914744927949 0.410003283396 + C 0.915575106185 0.742293030426 0.576226105635 + C 0.756041523440 0.911067816539 0.583586357443 + C 0.664008031848 0.670986321231 0.660681381938 + C 0.829548673068 0.834202819225 0.665096113069 + C 0.829981440802 0.668149316502 0.827703962018 + C 0.664258224409 0.820431877727 0.826749871111 + C 0.760253667203 0.743655668513 0.746439350275 + C 0.911705847632 0.910791711281 0.759081719170 + C 0.921560572199 0.743858242327 0.911874173602 + C 0.747987752826 0.916016423714 0.909489643634 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_063_amp0.060/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_063_amp0.060/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_063_amp0.060/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_063_amp0.060/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_063_amp0.060/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_063_amp0.060/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_063_amp0.060/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_063_amp0.060/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..306e06afcd19a829d4232169dd499e52d51e136a --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_063_amp0.060/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier2_mid/frame_063_amp0.060", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier2_mid/frame_063_amp0.060", + "tier": "tier2_mid" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_063_amp0.060/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_063_amp0.060/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..1abc8a1ba5d8a142da717ca5875adac39e586290 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_063_amp0.060/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier2063' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_063_amp0.060/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_063_amp0.060/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..30ebf22d3e2563c829bcb6adcde28d0a194ffd67 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_063_amp0.060/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier2063' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C -0.005543106244 -0.002652142928 -0.003190131706 + C 0.168565372670 0.169400369388 -0.005310159717 + C 0.169699647616 -0.006764355465 0.169857877664 + C 0.006443202701 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0.588332700574 + C 0.747645482584 0.911618148044 0.582247822595 + C 0.670035099303 0.656441971007 0.671670920364 + C 0.823281687605 0.833267910444 0.669057707402 + C 0.832340411016 0.675439491375 0.834514516993 + C 0.672520973461 0.829230684809 0.830142977308 + C 0.741241037642 0.762171793330 0.758071963223 + C 0.924446152935 0.923941518300 0.753359308683 + C 0.916906859399 0.751550184306 0.923289203198 + C 0.748347870137 0.916731416652 0.922040257074 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_064_amp0.060/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_064_amp0.060/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_064_amp0.060/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_064_amp0.060/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_064_amp0.060/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_064_amp0.060/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_064_amp0.060/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_064_amp0.060/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..4c0e1dcb3fd318e9493c0868b2f93791f484a8a0 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_064_amp0.060/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier2_mid/frame_064_amp0.060", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier2_mid/frame_064_amp0.060", + "tier": "tier2_mid" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_064_amp0.060/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_064_amp0.060/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..f8ebb66eab22f8b11df205e93a4df0f7b2394573 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_064_amp0.060/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier2064' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_064_amp0.060/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_064_amp0.060/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..24fef5db99ddbd2ec470ed9f54733b929c22a55e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_064_amp0.060/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier2064' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C -0.005069976404 0.004737953140 0.008765513266 + C 0.164318297969 0.165837817403 0.007863413001 + C 0.169874508737 0.002480964765 0.160720537605 + C -0.013002110548 0.170428767217 0.170024109019 + C 0.087738556526 0.077605958404 0.078642573308 + C 0.246074793993 0.255239201496 0.082595758873 + C 0.237695418352 0.083608185605 0.255248334897 + C 0.086589813481 0.249614120729 0.257024095238 + C -0.006352388049 0.006901887678 0.319408145578 + C 0.166054482652 0.161711677282 0.329638438493 + C 0.169437723185 -0.001764308837 0.510698074393 + C 0.003373599505 0.166532343141 0.494367038125 + C 0.079860777657 0.083470166825 0.414041736946 + C 0.249724836367 0.250416426794 0.416359095260 + C 0.235297631992 0.086484502123 0.584298509051 + C 0.081359495846 0.247188476970 0.586786553476 + C 0.009131096190 -0.003912420702 0.660060804896 + C 0.176541358983 0.152805683614 0.675809727380 + C 0.157391353694 -0.002522709561 0.833140402562 + C 0.002441011459 0.162264668287 0.823226910544 + C 0.092862181617 0.080685177249 0.752156585078 + C 0.245694425187 0.252563727919 0.746005751923 + C 0.255857229881 0.082186031759 0.917918005396 + C 0.081949599489 0.252830328385 0.915134586662 + C -0.002316052213 0.333482443073 0.000078040113 + C 0.171075354890 0.510414880031 -0.005678598012 + C 0.172757874723 0.335400435727 0.167476122623 + C -0.005289433931 0.502884288218 0.167476267054 + C 0.090544807676 0.419185317013 0.088086864235 + C 0.246883722601 0.592872281835 0.088389372700 + C 0.244461525846 0.418646087478 0.255399699471 + C 0.086444077212 0.579687156878 0.256993033160 + C -0.003278091271 0.327251942062 0.340077400573 + C 0.164823051856 0.505902437356 0.336803507229 + C 0.166481829734 0.327596007234 0.499234882251 + C 0.001069295084 0.493443479782 0.494227806559 + C 0.079775347009 0.421886933611 0.414986064461 + C 0.249114910272 0.579998250330 0.425015832772 + C 0.250204554294 0.405275991080 0.582129219148 + C 0.081053138172 0.573607969220 0.573640102693 + C -0.005732956161 0.333062724814 0.667933347849 + C 0.176305160741 0.493968651222 0.671481830700 + C 0.154137827732 0.325801490532 0.823799864362 + C -0.001861336432 0.498279937351 0.836808649352 + C 0.081178353821 0.419921149626 0.754594205039 + C 0.251846507186 0.578993245689 0.751968702005 + C 0.255144408209 0.409398967596 0.927110494759 + C 0.081248177193 0.590079933383 0.908955299211 + C -0.002315943927 0.663766409636 -0.000317432350 + C 0.159263325973 0.829388275500 -0.002482322790 + C 0.160700266273 0.663664692120 0.169098834213 + C -0.016415433156 0.837637852785 0.161479562105 + C 0.080122676432 0.743592589947 0.083491063715 + C 0.240519584277 0.913173575753 0.079571438921 + C 0.249826397762 0.756362243412 0.249109412745 + C 0.082058772740 0.922485790218 0.238292702550 + C -0.012367941755 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0.332515885545 0.506692816528 + C 0.672008705428 0.502740788687 0.502736241576 + C 0.756998717979 0.426591181521 0.420599842244 + C 0.909934621327 0.586088310019 0.410261859723 + C 0.917203184399 0.409551375902 0.580207643895 + C 0.764934125870 0.572276801490 0.594658226714 + C 0.664175140453 0.338970617130 0.648829695250 + C 0.833129376128 0.502402629070 0.662714013294 + C 0.836191626484 0.333676556068 0.832029709933 + C 0.676623342651 0.495239078293 0.837344685286 + C 0.746638509883 0.420184410962 0.749647676118 + C 0.919400556462 0.589280824301 0.746351903938 + C 0.925357147235 0.427754998129 0.910526978185 + C 0.750759031456 0.573864722028 0.920143150652 + C 0.672963259772 0.668398648173 0.000539748279 + C 0.832407776940 0.839373790780 0.003798690791 + C 0.838356636463 0.668379739076 0.163273492847 + C 0.666366351555 0.835287382008 0.166424150299 + C 0.755099707370 0.754221816761 0.091324786360 + C 0.916783361348 0.911695482793 0.084724369587 + C 0.927113137493 0.749944582324 0.255817482931 + C 0.743648918707 0.914271977159 0.247223117963 + C 0.671348718183 0.664511970030 0.339387563775 + C 0.834588439142 0.832630984170 0.327484113047 + C 0.826265369875 0.672507297324 0.506887663893 + C 0.660660065084 0.832339496046 0.490185091258 + C 0.749588958899 0.747304026929 0.416565613579 + C 0.912005501458 0.906769091900 0.405402849107 + C 0.912306640379 0.750876733570 0.582498724577 + C 0.739126756859 0.920508669099 0.581549523732 + C 0.675959812325 0.657871206459 0.669476695845 + C 0.837704850372 0.829473485301 0.672735937064 + C 0.841767637087 0.669262863973 0.831131902066 + C 0.669407245979 0.837442500514 0.836421354994 + C 0.747264799135 0.749376193990 0.748837816344 + C 0.905853154336 0.911984083500 0.749914061873 + C 0.916464874656 0.744817899803 0.915403445445 + C 0.746153698089 0.924110264165 0.925533545926 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_065_amp0.060/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_065_amp0.060/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_065_amp0.060/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_065_amp0.060/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_065_amp0.060/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_065_amp0.060/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_065_amp0.060/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_065_amp0.060/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..06d074d133dc89aceff98425590e8349a5175139 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_065_amp0.060/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier2_mid/frame_065_amp0.060", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier2_mid/frame_065_amp0.060", + "tier": "tier2_mid" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_065_amp0.060/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_065_amp0.060/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..3464ac816da0f2dc3210488fca819168497d546b --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_065_amp0.060/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier2065' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_065_amp0.060/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_065_amp0.060/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..07e268e9d9c4c538031332f5a159978313dbf591 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_065_amp0.060/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier2065' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.005061257118 -0.004358191653 0.007315401641 + C 0.161816388199 0.166659383752 0.001813096990 + C 0.163201362550 0.002212429481 0.157517388657 + C 0.001042530505 0.162616527347 0.165114737426 + C 0.086020308814 0.078749833214 0.087166340001 + C 0.248197253643 0.249491253801 0.085485624740 + C 0.251626096456 0.082153182385 0.253558756239 + C 0.074087890124 0.249786711832 0.256461941385 + C -0.007461910096 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0.835497903354 0.833459434054 + C 0.740394465600 0.753179310044 0.742149047434 + C 0.913701552036 0.919812959620 0.747442865036 + C 0.925334933526 0.756499219888 0.916818230034 + C 0.747328013478 0.908405496236 0.918013999194 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_066_amp0.060/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_066_amp0.060/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_066_amp0.060/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_066_amp0.060/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_066_amp0.060/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_066_amp0.060/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_066_amp0.060/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_066_amp0.060/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..a13c270e45fc5e338aeaa3e39ed73d51ecc3093f --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_066_amp0.060/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier2_mid/frame_066_amp0.060", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier2_mid/frame_066_amp0.060", + "tier": "tier2_mid" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_066_amp0.060/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_066_amp0.060/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..868f7876a0900b3335a94f8dee894b1687c828cf --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_066_amp0.060/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier2066' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_066_amp0.060/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_066_amp0.060/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..0a927dd779491027ce17a8e5ed700c9e7d59bcf0 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_066_amp0.060/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier2066' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C -0.004673052789 0.008019073112 0.000271024143 + C 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0.756758362943 0.410971757674 + C 0.910354422803 0.917825299027 0.415118782958 + C 0.920535446349 0.743502057855 0.587981391621 + C 0.751854194337 0.914662305489 0.577861245284 + C 0.670947361591 0.659138798450 0.662888480637 + C 0.831747451996 0.835205811002 0.657275798835 + C 0.826539091342 0.668690263294 0.827678258762 + C 0.665270258695 0.825577066707 0.840400316682 + C 0.752948193208 0.742655581275 0.755860524321 + C 0.904840786890 0.912674802184 0.750614266749 + C 0.926040225153 0.747199747042 0.916021610048 + C 0.748454088450 0.900779682371 0.916207339299 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_067_amp0.060/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_067_amp0.060/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_067_amp0.060/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_067_amp0.060/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_067_amp0.060/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_067_amp0.060/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_067_amp0.060/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_067_amp0.060/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..2071bb1c0af972409cede0dd02a36330a560156f --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_067_amp0.060/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier2_mid/frame_067_amp0.060", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier2_mid/frame_067_amp0.060", + "tier": "tier2_mid" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_067_amp0.060/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_067_amp0.060/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..fe3a5385209f9c81a6b57fb0abc9ee1ba48960b1 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_067_amp0.060/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier2067' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_067_amp0.060/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_067_amp0.060/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..1b01c160b066d32a4974eddb64ea8eb3900c8124 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_067_amp0.060/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier2067' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.001366588035 0.000893624292 0.002043335248 + C 0.160166826652 0.164191135527 0.007421818246 + C 0.164613532320 -0.006506876314 0.148028809660 + C 0.000711997136 0.158058590176 0.168951628900 + C 0.077452302720 0.083459364623 0.083587232649 + C 0.248894044923 0.247626255247 0.089944079684 + C 0.254435076600 0.093646303969 0.257425417724 + C 0.087785104964 0.255283580069 0.246233196870 + C 0.000143346445 -0.007986353322 0.330334302459 + C 0.169589235420 0.177851363245 0.337164192407 + C 0.167897268136 -0.003984859913 0.498638154444 + C 0.001954830537 0.166813517761 0.505145405354 + C 0.089617212777 0.081411211441 0.413313437901 + C 0.242259944481 0.250848681835 0.415613850955 + C 0.250663013024 0.081377535830 0.578897139188 + C 0.087289685833 0.254408866610 0.584862902911 + C 0.007529255339 0.005287834889 0.667715157161 + C 0.157548651971 0.161683425984 0.668747340087 + C 0.172699492951 0.001407077224 0.840910509789 + C 0.000621752849 0.164902633978 0.836444828452 + C 0.077784822484 0.088901120151 0.742658885813 + C 0.248840121148 0.250550606631 0.751192532653 + C 0.252772672861 0.081274257058 0.919489506171 + C 0.082598959096 0.244715274968 0.915766584047 + C -0.003150841582 0.342734545465 0.009185951049 + C 0.162321678113 0.492994640603 0.003778965040 + C 0.164575676694 0.336515368647 0.171644574476 + C -0.002526510487 0.503921608799 0.164084673517 + C 0.092169564728 0.418940601699 0.085910801750 + C 0.250831308924 0.588367233686 0.072953128594 + C 0.255898244716 0.406407896981 0.252793689313 + C 0.090423756408 0.582786107653 0.249192245660 + C 0.009270105432 0.326759916485 0.320743905818 + C 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0.660409423006 0.173290897060 0.492373533009 + C 0.754551328427 0.081648260074 0.408763656537 + C 0.917510189204 0.253745689358 0.411122529557 + C 0.914745943165 0.084150865361 0.575819641993 + C 0.755555075886 0.244564676863 0.591720054051 + C 0.654640511946 0.009465592743 0.664247237289 + C 0.833630113231 0.160152325226 0.670177200725 + C 0.831371017103 0.005060941832 0.832892746622 + C 0.667505215748 0.172113994307 0.835200700407 + C 0.743235579081 0.083442627843 0.754561482992 + C 0.909297641603 0.251152877079 0.753524193498 + C 0.919597804454 0.084654076557 0.924842996168 + C 0.752430876559 0.246867538949 0.918829732901 + C 0.664734162159 0.334525348801 0.004450622026 + C 0.840391944195 0.507393780372 0.000452956563 + C 0.825958916792 0.326393727961 0.170876539091 + C 0.664096894229 0.496319172349 0.162457079452 + C 0.748647378803 0.409402486937 0.074988956138 + C 0.913510572883 0.586024879052 0.091225247835 + C 0.918975084793 0.418476451624 0.243271101020 + C 0.757717013154 0.586759519246 0.238613601452 + C 0.663217450175 0.326074396378 0.332546896082 + C 0.841548959039 0.503989303370 0.329170239916 + C 0.843268834597 0.336407126972 0.502782652815 + C 0.653763219966 0.487000177400 0.495798842583 + C 0.749196024996 0.420364637024 0.417735920446 + C 0.916090140328 0.581489154178 0.412767048684 + C 0.910648526143 0.416592790578 0.586401185750 + C 0.749697844966 0.581087722058 0.588178668940 + C 0.666816201724 0.326808152480 0.665367099594 + C 0.832150642317 0.498612855533 0.668415814333 + C 0.841571011872 0.338301106280 0.839776208014 + C 0.664035179483 0.494238830179 0.843744504278 + C 0.747955393183 0.402160007086 0.746060270949 + C 0.908664986255 0.588294219412 0.760214067666 + C 0.913200194626 0.413358844635 0.914013742237 + C 0.752855702681 0.576754285159 0.920995992070 + C 0.674081304796 0.668675212569 -0.001734424912 + C 0.836309454289 0.823501462344 -0.001936966852 + C 0.830018957236 0.668672419903 0.171531197381 + C 0.671687068098 0.823320829070 0.162629436815 + C 0.762085245267 0.753390584446 0.088715546385 + C 0.909883825075 0.907947566665 0.092046461811 + C 0.919541074532 0.754371439688 0.245910343094 + C 0.748281198816 0.923768887580 0.248716564348 + C 0.654436701859 0.664060124373 0.322515323342 + C 0.829316392517 0.836723125455 0.335392079400 + C 0.832323612734 0.660773723009 0.504754758173 + C 0.665910932321 0.839299851339 0.504890499884 + C 0.750768477282 0.742497018526 0.423408613435 + C 0.907852549402 0.921205844919 0.416426347406 + C 0.917962221964 0.752050231968 0.590404673466 + C 0.743150806697 0.910512505649 0.588510844936 + C 0.663125068827 0.659016317865 0.662859844164 + C 0.828412406536 0.830534796727 0.670792919386 + C 0.832664585517 0.663192123441 0.823019150742 + C 0.668610943411 0.833676301289 0.840651392992 + C 0.752807300041 0.758244162363 0.748943224183 + C 0.912953212320 0.910398442949 0.754837262294 + C 0.916440000459 0.747708047084 0.913333276504 + C 0.742984412348 0.920515789362 0.920285814944 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_068_amp0.060/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_068_amp0.060/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_068_amp0.060/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_068_amp0.060/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_068_amp0.060/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_068_amp0.060/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_068_amp0.060/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_068_amp0.060/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..85e269162cd1af0834f5d3349d803ea51be72b5c --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_068_amp0.060/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier2_mid/frame_068_amp0.060", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier2_mid/frame_068_amp0.060", + "tier": "tier2_mid" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_068_amp0.060/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_068_amp0.060/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..8e8b484b98e78b659bad0d34ec5e4eaab8980e70 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_068_amp0.060/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier2068' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_068_amp0.060/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_068_amp0.060/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..f7bf5d657d5deac249104ae5d92979f8ee7ae0a2 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_068_amp0.060/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier2068' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C -0.002500150727 0.004758682083 0.002298186229 + C 0.176831328667 0.160187491546 0.007149964515 + C 0.174281821634 -0.003266543800 0.165956233242 + C -0.001525870423 0.169290644687 0.162510535466 + C 0.094253172900 0.081569038760 0.079545708647 + C 0.250655753063 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0.667642418619 + C 0.818858056945 0.831664613543 0.674135908211 + C 0.838253300930 0.666143464736 0.832715347768 + C 0.660989787437 0.838409898185 0.830446286038 + C 0.758387535835 0.755762386956 0.754946105528 + C 0.919994540699 0.905837240026 0.749279925722 + C 0.922034058184 0.750321946071 0.913579352599 + C 0.762640888994 0.924333662054 0.929948651202 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_069_amp0.060/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_069_amp0.060/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_069_amp0.060/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_069_amp0.060/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_069_amp0.060/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_069_amp0.060/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_069_amp0.060/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_069_amp0.060/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..5bda3b8dce83a0b80536af86378d1057e6063a90 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_069_amp0.060/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier2_mid/frame_069_amp0.060", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier2_mid/frame_069_amp0.060", + "tier": "tier2_mid" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_069_amp0.060/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_069_amp0.060/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..bd78bfaf6f29bc48e10ace924d18f3039f8def3c --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_069_amp0.060/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier2069' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_069_amp0.060/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_069_amp0.060/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..523ec484ad765074ae30a6ecf5833331c6a7f559 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_069_amp0.060/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier2069' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 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0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_070_amp0.060/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_070_amp0.060/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_070_amp0.060/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_070_amp0.060/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_070_amp0.060/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_070_amp0.060/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..18e27cc18a34510eb56d44ad7bbceb2c2bc7dc77 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_070_amp0.060/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier2_mid/frame_070_amp0.060", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier2_mid/frame_070_amp0.060", + "tier": "tier2_mid" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_070_amp0.060/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_070_amp0.060/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..9109e2663b7ddec6c8eaa1cf1dcf47d8171c22fe --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_070_amp0.060/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier2070' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_070_amp0.060/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_070_amp0.060/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..ca93c54592c88641ce4667df04dc11b7d5ca0762 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_070_amp0.060/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier2070' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C -0.007640513477 0.002892076022 0.007116856808 + C 0.168624452576 0.164784612116 -0.003786136972 + C 0.166733627432 0.009448389832 0.170584894987 + C -0.012600987651 0.167801074812 0.170526215746 + C 0.083987866112 0.082678529578 0.080274476951 + C 0.252174185611 0.248396040117 0.086548010414 + C 0.251447671388 0.082283775198 0.248053711476 + C 0.090441727435 0.257525272751 0.255195370671 + C -0.000860266569 0.002713066760 0.341322356853 + C 0.157899490474 0.168224547623 0.330979878445 + C 0.161962780244 0.001903589696 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0.917448267479 0.748192409567 0.930557498268 + C 0.743637338936 0.908907320158 0.917242205745 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_071_amp0.060/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_071_amp0.060/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_071_amp0.060/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_071_amp0.060/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_071_amp0.060/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_071_amp0.060/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_071_amp0.060/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_071_amp0.060/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..9a8670afb3c7250d886a9f037e7b4e5981bd820d --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_071_amp0.060/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier2_mid/frame_071_amp0.060", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier2_mid/frame_071_amp0.060", + "tier": "tier2_mid" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_071_amp0.060/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_071_amp0.060/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..3f6a11d5d5b7c40d33304d2a28a9c7c7e9456bb6 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_071_amp0.060/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier2071' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_071_amp0.060/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_071_amp0.060/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..ece77568a15f5fd3dec7887fc8b651e15e9b2b1d --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_071_amp0.060/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier2071' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.000704304933 -0.004093508998 -0.008304022044 + C 0.166235791572 0.163249131775 -0.004243519734 + C 0.168410088681 -0.000883881062 0.169753803352 + C 0.003622993548 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No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_072_amp0.060/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_072_amp0.060/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_072_amp0.060/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_072_amp0.060/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_072_amp0.060/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..20d96540ca78da1a5ba5e81f935f29fe80b82ab2 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_072_amp0.060/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier2_mid/frame_072_amp0.060", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier2_mid/frame_072_amp0.060", + "tier": "tier2_mid" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_072_amp0.060/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_072_amp0.060/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..1244f29c51df67ad69d401e635ac94ca2fbafc22 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_072_amp0.060/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier2072' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_072_amp0.060/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_072_amp0.060/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..7a4f232e9a769532923af364bd9eb6a2df1a1759 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_072_amp0.060/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier2072' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 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0.748678384925 0.919202310887 0.248245297009 + C 0.668990923691 0.673786996632 0.325988894779 + C 0.829805377729 0.836651314936 0.339142862123 + C 0.840488212124 0.670981581135 0.505921809907 + C 0.667251354716 0.837146890009 0.495601574944 + C 0.765460351949 0.748911267960 0.420648499620 + C 0.922605588906 0.914169980896 0.417535106023 + C 0.917346748528 0.750751143522 0.583792741577 + C 0.751347917714 0.909397390187 0.579377392063 + C 0.664282022649 0.666875219508 0.664729734314 + C 0.834755588160 0.827900734329 0.662164768273 + C 0.828783828651 0.671608070854 0.829238562496 + C 0.664339807626 0.840110371213 0.836733632460 + C 0.741964074338 0.750771944838 0.743925522572 + C 0.909660440075 0.916967679548 0.747495562788 + C 0.909277442465 0.750210722694 0.926233458391 + C 0.744501828978 0.915163966971 0.916905591268 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_073_amp0.060/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_073_amp0.060/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_073_amp0.060/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_073_amp0.060/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_073_amp0.060/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_073_amp0.060/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_073_amp0.060/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_073_amp0.060/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..813174464c33333a9008aea9efc841fbde261622 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_073_amp0.060/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier2_mid/frame_073_amp0.060", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier2_mid/frame_073_amp0.060", + "tier": "tier2_mid" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_073_amp0.060/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_073_amp0.060/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..cb5b66c4e0de7883e4b21f501914b1cd3259ccca --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_073_amp0.060/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier2073' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_073_amp0.060/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_073_amp0.060/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..c4d9199b358618a070981d4a370ac54658049f69 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_073_amp0.060/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier2073' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.006455728661 -0.000971723059 -0.002477294242 + C 0.159950866428 0.160733986301 0.001130210751 + C 0.165848184903 0.000322234864 0.175025540846 + C -0.002881123144 0.168540267856 0.157742842280 + C 0.081422526015 0.085591291596 0.082328174622 + C 0.248684990258 0.253619917186 0.084735167538 + C 0.256612519375 0.084447826389 0.244146776212 + C 0.094819945635 0.250702619815 0.256366426267 + C -0.006158354879 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0.831493583121 + C 0.754188710233 0.753383933414 0.752694334615 + C 0.916640677079 0.906896816441 0.747417118289 + C 0.913864365406 0.756397249238 0.914081863038 + C 0.743398003114 0.911290699284 0.912269149977 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_074_amp0.060/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_074_amp0.060/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_074_amp0.060/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_074_amp0.060/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_074_amp0.060/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_074_amp0.060/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_074_amp0.060/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_074_amp0.060/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..bafaefe538ebccb4dc5e16c2c47c128c2663aafa --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_074_amp0.060/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier2_mid/frame_074_amp0.060", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier2_mid/frame_074_amp0.060", + "tier": "tier2_mid" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_074_amp0.060/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_074_amp0.060/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..99495d94914b8ac77493603e537efb41d31cfba8 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_074_amp0.060/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier2074' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_074_amp0.060/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_074_amp0.060/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..fdff62f6291bd6edac8edd8f0061d002f5333057 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_074_amp0.060/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier2074' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.005015911940 0.003377781085 -0.001106628638 + C 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0.756368341928 0.422837169113 + C 0.920109981021 0.930991297261 0.415941777361 + C 0.920001337240 0.748546692967 0.586291521103 + C 0.751982548349 0.919058318965 0.578585417495 + C 0.665748810160 0.656756069553 0.657578618141 + C 0.840309673369 0.825912667502 0.666702765156 + C 0.831150580470 0.677079822241 0.830549989055 + C 0.672023983545 0.827124702245 0.838217306451 + C 0.746580389418 0.737595837254 0.741906319145 + C 0.918409824149 0.921933654122 0.744265924126 + C 0.920678374199 0.747294139896 0.916072234370 + C 0.750062436628 0.914226294540 0.914599329007 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_075_amp0.060/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_075_amp0.060/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_075_amp0.060/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_075_amp0.060/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_075_amp0.060/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_075_amp0.060/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_075_amp0.060/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_075_amp0.060/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..d9c4acebdff7b0d74849b570df4de4cfda09f987 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_075_amp0.060/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier2_mid/frame_075_amp0.060", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier2_mid/frame_075_amp0.060", + "tier": "tier2_mid" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_075_amp0.060/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_075_amp0.060/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..c78c53acbddea2f35888ba8793330c486b1c04d7 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_075_amp0.060/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier2075' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_075_amp0.060/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_075_amp0.060/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..5a814dc20384cf8ca90c03971c070b97578c44ac --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_075_amp0.060/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier2075' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.012645101949 0.001253698805 0.005322137120 + C 0.166579821448 0.173113991636 -0.002519960747 + C 0.167854978795 0.005007077870 0.176632022174 + C 0.001377566829 0.178204435345 0.178347771759 + C 0.082113644126 0.085779097963 0.077038589250 + C 0.253408034675 0.247537554283 0.076257542024 + C 0.245914283259 0.082582535972 0.255367977774 + C 0.085377113384 0.251176455242 0.256295759741 + C 0.001804979129 0.004175577331 0.329322319979 + C 0.160779802896 0.169833256593 0.326261922597 + C 0.172827461141 0.002325129357 0.502529296324 + C 0.004371612739 0.163723325063 0.498918146987 + C 0.075397009883 0.097866183188 0.413159530619 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0.907458988064 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_076_amp0.060/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_076_amp0.060/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_076_amp0.060/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_076_amp0.060/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_076_amp0.060/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_076_amp0.060/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_076_amp0.060/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_076_amp0.060/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..38b1a955aca1158b0a7c726fb171ed95342eda48 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_076_amp0.060/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier2_mid/frame_076_amp0.060", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier2_mid/frame_076_amp0.060", + "tier": "tier2_mid" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_076_amp0.060/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_076_amp0.060/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..1a33e958d4bf32dd60c32f5c36174f224d6d7d88 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_076_amp0.060/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier2076' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_076_amp0.060/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_076_amp0.060/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..7b8b44aa47a16362585c84aad22573e84d286f02 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_076_amp0.060/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier2076' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C -0.008663195179 0.003162047585 -0.009361475546 + C 0.158211130041 0.167410662020 -0.001701092216 + C 0.164532203094 -0.009099715798 0.170245042565 + C -0.004463192265 0.163651177499 0.158536617401 + C 0.078731928540 0.078644715466 0.079421050323 + C 0.238591149463 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0.663884815805 + C 0.835213106649 0.826416714163 0.670931133380 + C 0.836674090348 0.677533428852 0.834063506561 + C 0.672336746186 0.830922003519 0.838289678256 + C 0.756687187531 0.749256368504 0.754336382216 + C 0.910987492975 0.915142850822 0.770719784498 + C 0.914828461024 0.750963450241 0.911509315688 + C 0.749539585740 0.911363511246 0.912300363039 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_077_amp0.060/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_077_amp0.060/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_077_amp0.060/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_077_amp0.060/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_077_amp0.060/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_077_amp0.060/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_077_amp0.060/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_077_amp0.060/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..507bcbaca713724c6e3d7db405a118438a9567d4 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_077_amp0.060/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier2_mid/frame_077_amp0.060", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier2_mid/frame_077_amp0.060", + "tier": "tier2_mid" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_077_amp0.060/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_077_amp0.060/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..33087609c7e0556d49b34777f7d91ec05b3014cd --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_077_amp0.060/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier2077' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_077_amp0.060/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_077_amp0.060/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..854253c03478540f67d22007e73bc0bc6bb75020 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_077_amp0.060/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier2077' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 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0.831864337599 0.831305082693 0.330479549008 + C 0.830763247882 0.672850382261 0.503391528194 + C 0.664741080673 0.840335059761 0.504212780523 + C 0.744749686639 0.749375756914 0.417316190793 + C 0.911265205520 0.909966451701 0.407875059531 + C 0.923203232692 0.746049496485 0.592799835102 + C 0.738791976937 0.911976879312 0.585200652317 + C 0.658244823226 0.672962933770 0.660748542911 + C 0.831588046116 0.836974639017 0.666499659098 + C 0.831190929862 0.660865608438 0.837838079811 + C 0.669688210177 0.840905858439 0.847648431263 + C 0.751084308735 0.749598255155 0.748737227776 + C 0.915500457510 0.907597190745 0.752724038158 + C 0.927410259094 0.748613646718 0.916983914540 + C 0.741535083518 0.919950299124 0.928621610905 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_078_amp0.060/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_078_amp0.060/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_078_amp0.060/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_078_amp0.060/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_078_amp0.060/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_078_amp0.060/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_078_amp0.060/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_078_amp0.060/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..fa5fd06ad50cdb840bbf08abcb199c02197c7548 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_078_amp0.060/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier2_mid/frame_078_amp0.060", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier2_mid/frame_078_amp0.060", + "tier": "tier2_mid" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_078_amp0.060/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_078_amp0.060/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..876a5c1af09239bf1fa62fd9feb85cfb14d32ff7 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_078_amp0.060/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier2078' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_078_amp0.060/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_078_amp0.060/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..ccc594a2a3cdbc4beae2d46c0bbf5f582d06ff81 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_078_amp0.060/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier2078' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.000080325462 -0.005564793543 0.002646805955 + C 0.162738155638 0.166279623371 -0.001709635526 + C 0.172576356966 -0.007841262544 0.159006563121 + C -0.000939131391 0.163686666028 0.158151042145 + C 0.095166298284 0.084953388570 0.082733418452 + C 0.250343090311 0.241591118098 0.087052993707 + C 0.245599091057 0.071640592744 0.243796150185 + C 0.083767030862 0.243650542685 0.245984673265 + C -0.004374998547 0.006763489634 0.331178866827 + C 0.156891988973 0.166027785683 0.331321791880 + C 0.169890205195 0.007323063735 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0.925066657470 0.755652220823 0.916601047685 + C 0.752870682798 0.918587990700 0.924285391888 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_079_amp0.060/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_079_amp0.060/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_079_amp0.060/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_079_amp0.060/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_079_amp0.060/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_079_amp0.060/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_079_amp0.060/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_079_amp0.060/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..2b0db297dabbddcfbb9596c3d64a95ac8ff0f25c --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_079_amp0.060/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier2_mid/frame_079_amp0.060", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier2_mid/frame_079_amp0.060", + "tier": "tier2_mid" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_079_amp0.060/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_079_amp0.060/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..ad25aca4a7a7aac2e2e63e6f1cd46332b7d53f10 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_079_amp0.060/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier2079' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_079_amp0.060/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_079_amp0.060/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..740ff1aa280c5e3a5349a6174119846cd11ad7e4 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_079_amp0.060/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier2079' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.005785149242 -0.001404061845 -0.007063752969 + C 0.165903590382 0.169724485589 -0.005776115092 + C 0.166483902524 -0.003656425256 0.166875705439 + C 0.001358198142 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0.750418568782 0.589608527679 + C 0.755752533320 0.919591759233 0.579094145191 + C 0.668759636419 0.661667412848 0.665858914045 + C 0.855328145142 0.835477130704 0.660936046530 + C 0.833969343892 0.660464012596 0.828132110513 + C 0.663898128450 0.833790027619 0.830907348121 + C 0.747400060018 0.758465594973 0.746650498433 + C 0.907777621667 0.918888579399 0.749519237490 + C 0.919800988135 0.740495627821 0.911820910087 + C 0.746705646826 0.921218303299 0.909242187095 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_080_amp0.060/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_080_amp0.060/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_080_amp0.060/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_080_amp0.060/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_080_amp0.060/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_080_amp0.060/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_080_amp0.060/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_080_amp0.060/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..60d03cd298af438decdcb7b3bd163333a401fff4 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_080_amp0.060/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier2_mid/frame_080_amp0.060", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier2_mid/frame_080_amp0.060", + "tier": "tier2_mid" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_080_amp0.060/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_080_amp0.060/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..8d7c96ccabf116f07da81ddb49b68f03315f5c57 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_080_amp0.060/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier2080' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_080_amp0.060/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_080_amp0.060/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..262df141979e2837560efec00292d8fb158e7cde --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier2_mid/frame_080_amp0.060/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier2080' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 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b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_001_amp0.080/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_001_amp0.080/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_001_amp0.080/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_001_amp0.080/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..7e92841af750e5096b85d2e0771e76788fdba50b --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_001_amp0.080/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier3_wide/frame_001_amp0.080", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier3_wide/frame_001_amp0.080", + "tier": "tier3_wide" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_001_amp0.080/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_001_amp0.080/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..46d8f79fa0641d3504062aacaa4cd28b8d5b6c2c --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_001_amp0.080/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier3001' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_001_amp0.080/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_001_amp0.080/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..39d3e524c9f24612d2d51f93e7e7759fb57968d4 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_001_amp0.080/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier3001' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 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0.838734149680 0.835847831370 0.336386595808 + C 0.842768178765 0.665701931863 0.493206559004 + C 0.680485467107 0.836436549098 0.499793567627 + C 0.756028709780 0.758195736823 0.402388126807 + C 0.916939484139 0.906512614495 0.412357564295 + C 0.930705436430 0.751170568568 0.593969484747 + C 0.740196527828 0.918061564254 0.591610502919 + C 0.679324173634 0.667074915884 0.670405937793 + C 0.836664299762 0.833672382987 0.670394567739 + C 0.833328360669 0.664159495966 0.831630572995 + C 0.677062702500 0.838563918246 0.823897607274 + C 0.734365856387 0.756225613671 0.736558035756 + C 0.915967921501 0.922268715344 0.747522120854 + C 0.911202158270 0.754585549432 0.924996078360 + C 0.756764189049 0.903246466324 0.914505502065 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_002_amp0.080/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_002_amp0.080/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_002_amp0.080/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_002_amp0.080/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_002_amp0.080/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_002_amp0.080/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_002_amp0.080/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_002_amp0.080/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..9b08a447850739541c035a74592438b9f2632d24 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_002_amp0.080/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier3_wide/frame_002_amp0.080", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier3_wide/frame_002_amp0.080", + "tier": "tier3_wide" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_002_amp0.080/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_002_amp0.080/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..276e7575cfc1b5c559112c359654c49b84856467 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_002_amp0.080/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier3002' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_002_amp0.080/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_002_amp0.080/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..d29c66e5287da6c6c28ab272c06f6375e6ec45d6 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_002_amp0.080/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier3002' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.000228683388 -0.002664115913 -0.004333594623 + C 0.155835807091 0.176677877492 -0.001901060589 + C 0.168235098014 -0.004166401930 0.168102212703 + C -0.011760804851 0.164905724380 0.164063703584 + C 0.077446247528 0.097714797247 0.099113481246 + C 0.250912715857 0.234964826798 0.085934805589 + C 0.238227266105 0.074904303161 0.248352553812 + C 0.081134680392 0.251291212580 0.239931266212 + C 0.000509215447 0.012439016687 0.331189080215 + C 0.169823744720 0.173538297859 0.324107723960 + C 0.165572769056 -0.006250772694 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0.915190515088 0.744607111614 0.920524039556 + C 0.761226661106 0.916354323257 0.926494118629 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_003_amp0.080/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_003_amp0.080/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_003_amp0.080/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_003_amp0.080/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_003_amp0.080/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_003_amp0.080/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_003_amp0.080/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_003_amp0.080/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..e32c9495f947c39ae0a64cac2368be7db6e47e13 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_003_amp0.080/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier3_wide/frame_003_amp0.080", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier3_wide/frame_003_amp0.080", + "tier": "tier3_wide" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_003_amp0.080/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_003_amp0.080/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..54a3ca27b514fe5730feaa0768d78342db1bba33 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_003_amp0.080/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier3003' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_003_amp0.080/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_003_amp0.080/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..f1771c279278c44ac10292e399727f864ca9f731 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_003_amp0.080/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier3003' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.008642740107 -0.011646393752 0.011380036944 + C 0.165956474419 0.165974573396 0.010870448549 + C 0.156244475617 -0.014003191613 0.162929864923 + C -0.006432466457 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0.575086163276 + C 0.749897732388 0.921073988253 0.588205405825 + C 0.669222227984 0.676510121943 0.664104784903 + C 0.827196613850 0.832580212377 0.681262052854 + C 0.829063268042 0.656757755931 0.831502406462 + C 0.676636443287 0.829372970651 0.843638228625 + C 0.748203447471 0.745498387833 0.738204628234 + C 0.915605520273 0.916711203761 0.756599392817 + C 0.918050298432 0.758039426330 0.910499195382 + C 0.751539521790 0.921580433442 0.912191033594 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_004_amp0.080/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_004_amp0.080/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_004_amp0.080/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_004_amp0.080/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_004_amp0.080/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_004_amp0.080/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_004_amp0.080/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_004_amp0.080/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..369d90c636254e301cb77c0e074bf9dc59d8b24a --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_004_amp0.080/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier3_wide/frame_004_amp0.080", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier3_wide/frame_004_amp0.080", + "tier": "tier3_wide" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_004_amp0.080/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_004_amp0.080/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..5d2d0cac4db0515fd2b7a39014489609896077be --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_004_amp0.080/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier3004' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_004_amp0.080/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_004_amp0.080/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..17c824a66d38ff6e16761e485cf9bc42e3196fb9 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_004_amp0.080/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier3004' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C -0.007614974180 0.003437927428 -0.003189937227 + C 0.173498389483 0.171912208454 0.001557150258 + C 0.165779568090 0.000081934841 0.175967240522 + C -0.007278125809 0.166792308601 0.166251942634 + C 0.081472389491 0.100848426043 0.083450338742 + C 0.250670297894 0.258033386697 0.080221329048 + C 0.245069915431 0.081786260709 0.253498866368 + C 0.080442848207 0.252987153698 0.252092297132 + C -0.005487264113 0.011403121214 0.343221528136 + C 0.160783081445 0.171675805551 0.352736733329 + C 0.168362820411 -0.003452244183 0.505781680921 + C 0.001477788943 0.179167576383 0.504084837699 + C 0.092468966136 0.082709846469 0.405333237269 + C 0.244981632960 0.253901050673 0.418859994118 + C 0.252206823289 0.075176854492 0.576345575973 + C 0.087606831071 0.247871444792 0.583525735682 + C 0.016420634902 0.004602492443 0.671635311301 + C 0.169430709714 0.165440375561 0.657875039323 + C 0.162238894898 0.000424193127 0.832615541531 + C 0.002526817341 0.160584374378 0.836362452446 + C 0.085809368704 0.078480557889 0.754539889349 + C 0.242607592694 0.247868966180 0.750703981215 + C 0.241839804305 0.092147033561 0.910757540164 + C 0.078206173125 0.252631370230 0.917930409516 + C 0.005552796025 0.336540588804 -0.000344561506 + C 0.165447160727 0.513210721838 0.008483676173 + C 0.158600309853 0.337133220257 0.166459890345 + C 0.004693670467 0.504156186066 0.160728338574 + C 0.082049540944 0.422162182448 0.081939901325 + C 0.238493946956 0.580839698302 0.070727899935 + C 0.240703098917 0.420718294932 0.241717802896 + C 0.075664225366 0.584734538710 0.251387799494 + C -0.000871918684 0.321395439313 0.332549413867 + C 0.179960318244 0.501284970105 0.323829639438 + C 0.167625780348 0.326670039758 0.495714132467 + C -0.003016337367 0.496646790780 0.507598399857 + C 0.084502541256 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0.747889866317 0.924048441488 0.251250937311 + C 0.669289166930 0.658957722725 0.330073808454 + C 0.844265052117 0.828012381856 0.339344289921 + C 0.822961570121 0.659170988692 0.515446454056 + C 0.645342900717 0.831276981721 0.501724431631 + C 0.736762687311 0.752762355018 0.408505704879 + C 0.931855781036 0.919549081000 0.422428354479 + C 0.903438657337 0.746972477638 0.592242701093 + C 0.751744121125 0.920614360025 0.591617387823 + C 0.671659712500 0.663052072455 0.674897819661 + C 0.815680105787 0.834827872208 0.657461549027 + C 0.835834984768 0.673255825494 0.837170787598 + C 0.660913036760 0.819020881440 0.833934003319 + C 0.765733230861 0.746082145355 0.746293026559 + C 0.910892552813 0.909994031973 0.761944746976 + C 0.913891776627 0.752992178019 0.920272168592 + C 0.752945898774 0.906670623502 0.924734447980 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_005_amp0.080/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_005_amp0.080/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_005_amp0.080/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_005_amp0.080/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_005_amp0.080/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_005_amp0.080/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_005_amp0.080/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_005_amp0.080/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..fbf58897691be81c2a99072d32ae3c440a9dc234 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_005_amp0.080/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier3_wide/frame_005_amp0.080", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier3_wide/frame_005_amp0.080", + "tier": "tier3_wide" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_005_amp0.080/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_005_amp0.080/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..a8ef0115b1f3746f7c5610876ee49d2bb08e6096 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_005_amp0.080/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier3005' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_005_amp0.080/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_005_amp0.080/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..956e14d70dbe3abab6bb6f41c84580be392fa97d --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_005_amp0.080/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier3005' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C -0.012077102973 0.005414834630 0.009263004221 + C 0.170584592908 0.161330692133 0.005163617516 + C 0.170024109096 -0.001722599405 0.167235117205 + C -0.007857743908 0.171353047541 0.174661573842 + C 0.088962270622 0.083525039792 0.076237030667 + C 0.263229550966 0.244638076132 0.079899191599 + C 0.253474087293 0.081098396156 0.247373680952 + C 0.073753364034 0.258876857304 0.256579276735 + C -0.001714373151 -0.004858630435 0.325382988025 + C 0.166067216449 0.171111205846 0.337688653783 + C 0.167456485012 -0.003504426351 0.522247999917 + C 0.014072360735 0.166571629705 0.497720309257 + C 0.083092274044 0.081284523271 0.419853570765 + C 0.256573348063 0.246129609134 0.423383727570 + C 0.246358618814 0.074643278306 0.581370759962 + C 0.077554580667 0.261307380623 0.571970063351 + C -0.000573629512 0.021810074499 0.679743926881 + C 0.171676521092 0.167357740881 0.654219823599 + C 0.169880863205 -0.000817148543 0.826107806221 + C -0.012442314811 0.177191275890 0.837970907555 + C 0.076578116621 0.076098089496 0.754428325211 + C 0.243317794704 0.246202035172 0.743552604442 + C 0.243740965628 0.078164158195 0.913875177973 + C 0.085406981725 0.259598899670 0.907263822979 + C -0.008114834153 0.344140447314 0.003548693894 + C 0.166313256814 0.506819978771 -0.008744489973 + C 0.165916258162 0.339045131572 0.168926041224 + C 0.002975611826 0.494540814729 0.161430587233 + C 0.087387071249 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0.910234002187 + C 0.752210867001 0.579664135137 0.917931186385 + C 0.675368459226 0.671055351190 0.019654046845 + C 0.823015477194 0.836400147297 -0.006575654861 + C 0.835938003729 0.675760623691 0.164176648428 + C 0.669692733561 0.821615859749 0.167728447427 + C 0.751412895915 0.751461562937 0.079762919896 + C 0.917028008837 0.914411107817 0.080168495821 + C 0.925803187913 0.737228305414 0.258563859032 + C 0.766516123313 0.902140075601 0.253321445137 + C 0.654429276642 0.677643217115 0.329610308131 + C 0.824083281220 0.824854160472 0.342583371828 + C 0.821568549400 0.663909905441 0.507386731635 + C 0.676246445852 0.826219976937 0.502948606621 + C 0.754529140469 0.751665896149 0.422946928741 + C 0.906753691100 0.914415887294 0.425638257046 + C 0.912580566195 0.761094131552 0.573819337165 + C 0.758655200632 0.921479954766 0.581165925644 + C 0.677279037426 0.649294464434 0.659537994640 + C 0.832888011745 0.826689225131 0.667134249056 + C 0.833921003021 0.654909148965 0.824771664318 + C 0.666350602117 0.837190279139 0.834704006580 + C 0.762452358165 0.758515733729 0.746523627680 + C 0.926250377574 0.915135758871 0.729932335694 + C 0.925831952786 0.741764686511 0.911696803280 + C 0.753469298157 0.927209332030 0.913274608713 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_006_amp0.080/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_006_amp0.080/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_006_amp0.080/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_006_amp0.080/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_006_amp0.080/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_006_amp0.080/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_006_amp0.080/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_006_amp0.080/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..431d4ef76d3a77c0a8271f73ce078a047b127bd3 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_006_amp0.080/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier3_wide/frame_006_amp0.080", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier3_wide/frame_006_amp0.080", + "tier": "tier3_wide" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_006_amp0.080/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_006_amp0.080/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..81f87f3886b241db52edd401597f8258c8b81898 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_006_amp0.080/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier3006' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_006_amp0.080/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_006_amp0.080/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..00c2b1adc4fdc2539875cc603fe4e373904fd33e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_006_amp0.080/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier3006' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C -0.004064708289 -0.002942989494 -0.011311734509 + C 0.155834929617 0.164655156444 -0.002755560162 + C 0.153869061669 -0.001801366719 0.157014284715 + C -0.005125481379 0.168203447355 0.161541120016 + C 0.082800490776 0.088738625008 0.082788426569 + C 0.253141785261 0.248643283839 0.082681692983 + C 0.238569652404 0.095088805511 0.243150528420 + C 0.083712093997 0.256791177616 0.245173661855 + C -0.000255640081 0.005022675810 0.339559359354 + C 0.168849114109 0.178121770976 0.326440572801 + C 0.167161900050 0.010113435972 0.504319302243 + C 0.000891453675 0.159031354269 0.493336737895 + C 0.078040430739 0.072186476562 0.422650013242 + C 0.256191424386 0.246431269566 0.420487707418 + C 0.256874330130 0.069596681122 0.595266714603 + C 0.083297094728 0.243574448609 0.572792012287 + C 0.006460233167 -0.004924852465 0.662379849693 + C 0.178108113334 0.165051719477 0.679119192524 + C 0.167705275440 -0.000841736433 0.833169706428 + C -0.008502530286 0.175765204883 0.832659335011 + C 0.086838196274 0.083180462075 0.755940449912 + C 0.248705124210 0.267629153637 0.733153036904 + C 0.252864968771 0.082350079909 0.913764763348 + C 0.075028637016 0.256428443195 0.916387829855 + C -0.002872878634 0.327831718753 -0.010142601312 + C 0.165394266363 0.499564620233 0.004999126429 + C 0.154586705102 0.344888783936 0.156887384141 + C -0.018365724348 0.496346102694 0.169218226890 + C 0.084798532153 0.415717939433 0.087124884564 + C 0.241632228083 0.591186444648 0.083318493434 + C 0.246202001474 0.399836968758 0.251468805321 + C 0.078631415668 0.595714369931 0.257377510775 + C 0.005867931597 0.335740491382 0.342033990925 + C 0.168831363246 0.501891018985 0.337956462955 + C 0.166865597762 0.326459366940 0.497636497751 + C 0.004931942935 0.513173182115 0.507555486735 + C 0.079674565396 0.414161920055 0.417031184992 + C 0.251656984580 0.583676406827 0.413159711407 + C 0.251829130511 0.428607919386 0.574965893553 + C 0.075384798191 0.587425227849 0.584406358178 + C 0.003619532992 0.332482954543 0.673711530327 + C 0.169090733250 0.500112684126 0.671395837950 + C 0.174311091967 0.343194422696 0.825042566978 + C -0.010406663373 0.500203261870 0.832718331717 + C 0.083826986655 0.419372005613 0.741978653509 + C 0.240346798326 0.585904655928 0.741010095371 + C 0.263962655468 0.414915318854 0.905303436840 + C 0.085864926056 0.577616541632 0.908746729045 + C 0.001878668457 0.667437715231 -0.000909736082 + C 0.178954170327 0.827736498633 -0.008217391012 + C 0.154648513059 0.664350785060 0.171148636592 + C 0.002710494366 0.837038064125 0.178016945179 + C 0.076893821629 0.750574225956 0.096076507639 + C 0.256218356261 0.923437748604 0.079816709568 + C 0.246515584984 0.740599709409 0.240862294800 + C 0.083605584962 0.898304394640 0.238996258417 + C 0.007725349922 0.658191519569 0.339281918106 + C 0.155855474700 0.838889645577 0.325032731095 + C 0.183317512711 0.654082719857 0.495657151814 + 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0.248672025243 0.249382892780 + C 0.340409285198 0.010401754470 0.344082770403 + C 0.497740134866 0.160822272719 0.333069119402 + C 0.492474416266 -0.003517530103 0.491656173052 + C 0.315092436341 0.171114285998 0.491329093105 + C 0.417779626426 0.080858972587 0.404385683025 + C 0.581323227722 0.238869149778 0.415704847349 + C 0.587681388880 0.080994243254 0.585335741103 + C 0.410196350474 0.252731538577 0.588863650373 + C 0.357484002832 0.005272843849 0.646545215557 + C 0.485460881997 0.158237907614 0.666858101798 + C 0.508243221969 0.003209997439 0.815138483561 + C 0.332691106667 0.162365036620 0.846192001500 + C 0.412323233323 0.077771138757 0.757308371036 + C 0.583706206869 0.246237893055 0.767687024255 + C 0.582897839612 0.088952076378 0.928678997576 + C 0.426828563194 0.240723371386 0.921783854930 + C 0.345148609133 0.328307860238 -0.000660477843 + C 0.496381199565 0.490074634211 0.004424114461 + C 0.509604467774 0.331308083666 0.167889907937 + C 0.328246467877 0.507174975775 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0.904418546052 0.581475258840 0.422814489323 + C 0.912446076993 0.412581620999 0.577565219987 + C 0.741995587365 0.580225583113 0.580779511250 + C 0.681444202731 0.349246559419 0.657324227473 + C 0.814392152893 0.511296089949 0.653351753600 + C 0.824309179255 0.324272698007 0.836215765924 + C 0.673175899291 0.504123285643 0.830037605155 + C 0.761195038395 0.414408642806 0.756402819013 + C 0.907751405983 0.576760386672 0.754498267085 + C 0.912739491780 0.402786842787 0.900705895833 + C 0.749219929770 0.589110443752 0.912680501520 + C 0.665159343337 0.663002816607 -0.010305760298 + C 0.825230655535 0.837083130201 -0.002207137447 + C 0.829532452760 0.666965816594 0.166792489795 + C 0.647814005139 0.821313015096 0.168456078910 + C 0.753274038005 0.756611172295 0.075780602845 + C 0.926378696297 0.907616842665 0.100819944264 + C 0.930737593848 0.749811863833 0.243054951247 + C 0.752033590551 0.918844902346 0.273094133721 + C 0.659198144927 0.643665021400 0.343744977124 + C 0.830268557305 0.823346201581 0.332769295798 + C 0.824603802699 0.676539270561 0.491273921408 + C 0.667395285080 0.840848424411 0.499877015438 + C 0.758383239701 0.749898730171 0.428658357109 + C 0.916432028603 0.907469136022 0.419383098662 + C 0.915911180216 0.756863572531 0.581637982203 + C 0.753492491288 0.916941223123 0.588471782255 + C 0.657554266642 0.674325343464 0.668825726367 + C 0.827419994700 0.834440322332 0.674563349816 + C 0.840538619292 0.667522207474 0.836334856493 + C 0.663595299249 0.830288503254 0.834743614800 + C 0.749696254543 0.744512619914 0.751275925184 + C 0.920719332451 0.907757874543 0.745845602174 + C 0.918844046922 0.737809851601 0.912014112996 + C 0.753211709959 0.909149573269 0.923244888072 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_007_amp0.080/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_007_amp0.080/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_007_amp0.080/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_007_amp0.080/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_007_amp0.080/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_007_amp0.080/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_007_amp0.080/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_007_amp0.080/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..c676eb1be15c7d4d466237325515a4efd2771f4b --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_007_amp0.080/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier3_wide/frame_007_amp0.080", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier3_wide/frame_007_amp0.080", + "tier": "tier3_wide" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_007_amp0.080/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_007_amp0.080/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..b75952b0c4dc4cc44f8804dc5a42493052020566 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_007_amp0.080/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier3007' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_007_amp0.080/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_007_amp0.080/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..37c0ac5f51414542c35f13953fe2fcfc0339b66f --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_007_amp0.080/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier3007' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.001573005068 0.008151837239 -0.009413565587 + C 0.158200811478 0.165182639323 -0.013563061871 + C 0.150911952260 0.000939389495 0.175072047656 + C -0.005927518963 0.175447888657 0.164886687269 + C 0.085043222548 0.081029257456 0.090072379809 + C 0.248998738672 0.256643896574 0.084387785756 + C 0.252847949352 0.089268655470 0.255831861654 + C 0.065430328530 0.259683915844 0.240237141470 + C 0.001318110341 0.006979954339 0.333977813592 + C 0.151902667061 0.163655277948 0.333507349710 + C 0.159240326832 0.000168666350 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0.760973548252 + C 0.931643016752 0.749993505646 0.911012933599 + C 0.759380634500 0.926268342661 0.924724285112 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_008_amp0.080/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_008_amp0.080/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_008_amp0.080/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_008_amp0.080/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_008_amp0.080/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_008_amp0.080/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_008_amp0.080/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_008_amp0.080/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..5c4505a947531ad9d1f42f4353946372c0d9f882 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_008_amp0.080/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier3_wide/frame_008_amp0.080", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier3_wide/frame_008_amp0.080", + "tier": "tier3_wide" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_008_amp0.080/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_008_amp0.080/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..e06dc28eeaed92baee0148e7fa529f36c8047add --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_008_amp0.080/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier3008' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_008_amp0.080/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_008_amp0.080/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..4f9ee7eb3acaeb5f85adca8c129589975ad3c918 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_008_amp0.080/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier3008' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.006374343091 -0.003579154098 0.003848608534 + C 0.169942512317 0.165372156301 -0.002124192199 + C 0.178982920858 -0.007741852857 0.163327652319 + C -0.008019222049 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0.588062082183 + C 0.752206464398 0.907420633404 0.580962735774 + C 0.670380348728 0.658067892959 0.661705999082 + C 0.843745511439 0.833216583121 0.664662896636 + C 0.839573100730 0.683595102159 0.820557400600 + C 0.658323266671 0.840335802082 0.827062028860 + C 0.753177082477 0.763835223382 0.755032769023 + C 0.926358986614 0.920927929472 0.754064041837 + C 0.919854711557 0.758445238057 0.924584339181 + C 0.738754497914 0.911768368179 0.912034471332 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_009_amp0.080/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_009_amp0.080/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_009_amp0.080/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_009_amp0.080/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_009_amp0.080/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..9c240c821d8ade6d3458c481f1ba561a69857343 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_009_amp0.080/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier3_wide/frame_009_amp0.080", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier3_wide/frame_009_amp0.080", + "tier": "tier3_wide" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_009_amp0.080/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_009_amp0.080/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..0c67019fd5638c3eb2f4ea265394f3d88b15e31a --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_009_amp0.080/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier3009' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_009_amp0.080/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_009_amp0.080/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..f765a43d274c571e00c933be7cfc6f4949a09e26 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_009_amp0.080/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier3009' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.002371407820 -0.004690477791 -0.008778194831 + C 0.170327534768 0.155833211065 0.011933399288 + C 0.155972717899 0.003284241941 0.170473912506 + C 0.004217554741 0.178076492149 0.171121506322 + C 0.092965328032 0.076570268273 0.084152072535 + C 0.242334290858 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0.660281350149 + C 0.842739716745 0.838902148227 0.678871979507 + C 0.829154198050 0.665290008313 0.832412260320 + C 0.658760510647 0.830361245030 0.839952418557 + C 0.757360304247 0.749401773734 0.728542590179 + C 0.914521475251 0.910748708511 0.755209549518 + C 0.915058952310 0.760028577666 0.909289368842 + C 0.756337781410 0.914518538800 0.916206661062 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_010_amp0.080/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_010_amp0.080/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_010_amp0.080/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_010_amp0.080/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_010_amp0.080/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_010_amp0.080/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_010_amp0.080/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_010_amp0.080/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..cd468b2869bc1496a344a128d469ba4fff051a9f --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_010_amp0.080/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier3_wide/frame_010_amp0.080", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier3_wide/frame_010_amp0.080", + "tier": "tier3_wide" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_010_amp0.080/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_010_amp0.080/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..7752b63d12d3bd0d0c84eba146430378fd82657f --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_010_amp0.080/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier3010' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_010_amp0.080/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_010_amp0.080/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..2293f02ba447ba3d91c807a6c124e4558dcebbb8 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_010_amp0.080/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier3010' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 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0.838268221939 0.834244856145 0.318318624568 + C 0.838840968763 0.661625661283 0.493204252943 + C 0.686688201889 0.847445293628 0.501151054833 + C 0.754256905549 0.753482044736 0.407363242670 + C 0.926524637486 0.926280341702 0.413924166080 + C 0.914087503483 0.743039179215 0.584856339530 + C 0.747753679903 0.916142812567 0.586054656963 + C 0.670951477685 0.669831888132 0.655855659840 + C 0.839279233700 0.828589836565 0.659823387292 + C 0.844290322532 0.660167013443 0.831706236655 + C 0.663658538222 0.823878416908 0.818871446667 + C 0.760804220751 0.747572089419 0.739004216606 + C 0.907618806091 0.916396738578 0.751303242190 + C 0.913492255481 0.739395416995 0.913062839802 + C 0.746979281365 0.924967087538 0.908715679105 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_011_amp0.080/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_011_amp0.080/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_011_amp0.080/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_011_amp0.080/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_011_amp0.080/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_011_amp0.080/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_011_amp0.080/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_011_amp0.080/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..6e21e0d13e64a1cca00fe06f49d3df069e5d3e55 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_011_amp0.080/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier3_wide/frame_011_amp0.080", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier3_wide/frame_011_amp0.080", + "tier": "tier3_wide" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_011_amp0.080/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_011_amp0.080/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..e714e1ae02f08b1e50a20d3f89c0e56fa3b831ac --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_011_amp0.080/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier3011' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_011_amp0.080/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_011_amp0.080/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..edca30ec7184d75903280ccbda46775a43d1c07a --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_011_amp0.080/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier3011' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C -0.009941213899 0.014572244540 0.003928463629 + C 0.168485916525 0.158160640294 -0.007674144732 + C 0.170278743992 0.000918312171 0.163930544192 + C -0.009976357356 0.159308116140 0.167405205709 + C 0.094479699586 0.079938668706 0.086089940010 + C 0.238945247583 0.228511237566 0.083015495429 + C 0.255826744573 0.090438040347 0.249329693648 + C 0.080412965351 0.257600594880 0.237623548776 + C 0.011555216476 0.000111158897 0.343514203660 + C 0.177403177820 0.165606588305 0.319161892738 + C 0.169089080738 0.009933242467 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0.749030091488 + C 0.925664046084 0.741440592964 0.922971833857 + C 0.759541993325 0.912949301245 0.906046078269 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_012_amp0.080/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_012_amp0.080/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_012_amp0.080/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_012_amp0.080/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_012_amp0.080/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_012_amp0.080/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_012_amp0.080/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_012_amp0.080/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..9870969737ac6d84b835eeec40885f8f0b7a877f --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_012_amp0.080/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier3_wide/frame_012_amp0.080", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier3_wide/frame_012_amp0.080", + "tier": "tier3_wide" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_012_amp0.080/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_012_amp0.080/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..f0607e397df6cda72455d772590cc93a0c8d6458 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_012_amp0.080/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier3012' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_012_amp0.080/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_012_amp0.080/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..edd112081a265c0d077e4b14e82804b64190343b --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_012_amp0.080/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier3012' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C -0.010282193555 -0.009539683745 0.004200796112 + C 0.164476177137 0.168892379112 -0.001731641222 + C 0.175048066303 0.002436521747 0.166179037979 + C 0.012977493634 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0.585943311996 + C 0.754816737132 0.909143940916 0.591358204800 + C 0.665239375704 0.661432684675 0.660301786620 + C 0.831630630394 0.835124095100 0.662164332508 + C 0.828719296212 0.673729132418 0.845201635824 + C 0.679364211615 0.831623731813 0.846430150577 + C 0.742303139860 0.753792069337 0.744699191367 + C 0.924627058496 0.902169955773 0.759841328465 + C 0.906423943156 0.761367810642 0.930350532447 + C 0.752639642219 0.928710050685 0.910509746563 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_013_amp0.080/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_013_amp0.080/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_013_amp0.080/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_013_amp0.080/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_013_amp0.080/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_013_amp0.080/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_013_amp0.080/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_013_amp0.080/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..6e2fa805e12f615992422e29fd6ce028abe098da --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_013_amp0.080/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier3_wide/frame_013_amp0.080", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier3_wide/frame_013_amp0.080", + "tier": "tier3_wide" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_013_amp0.080/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_013_amp0.080/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..c314cd56baaaa182a0257cafa342e23f27eced23 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_013_amp0.080/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier3013' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_013_amp0.080/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_013_amp0.080/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..7ef5130fe3f71271e1c0ea52418fccf2f74b461d --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_013_amp0.080/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier3013' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 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b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_014_amp0.080/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_014_amp0.080/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_014_amp0.080/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_014_amp0.080/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..1839f7fbb605eae2c7674d7d9cf6ed1fe2d1a193 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_014_amp0.080/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier3_wide/frame_014_amp0.080", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier3_wide/frame_014_amp0.080", + "tier": "tier3_wide" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_014_amp0.080/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_014_amp0.080/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..8852de31d0becedb901dc183557f4fc95942132f --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_014_amp0.080/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier3014' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_014_amp0.080/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_014_amp0.080/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..772eace5193655dca358f055ce4e72072e58dd55 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_014_amp0.080/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier3014' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 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0.826825431515 0.331046759877 + C 0.827957001566 0.676197007473 0.496677381536 + C 0.672050443925 0.832057062292 0.516590604675 + C 0.758784068719 0.753046915989 0.414299971082 + C 0.918169397982 0.915548958217 0.425950919736 + C 0.913475292753 0.755402007474 0.595070974500 + C 0.747235963668 0.909767383867 0.577566752867 + C 0.668339777934 0.661645804915 0.666904547943 + C 0.828590669461 0.832054347461 0.666952895235 + C 0.825808043574 0.662587694994 0.828013954622 + C 0.668969655267 0.840983737124 0.821161210170 + C 0.748606159602 0.749470809184 0.769941863953 + C 0.914655204669 0.915400224815 0.747593651484 + C 0.922055828864 0.741822254771 0.907597388034 + C 0.753126308450 0.933633334061 0.920049642030 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_015_amp0.080/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_015_amp0.080/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_015_amp0.080/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_015_amp0.080/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_015_amp0.080/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..4b0eb6235ea4762664b4fb68e4ee707b10a11ae8 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_015_amp0.080/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier3_wide/frame_015_amp0.080", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier3_wide/frame_015_amp0.080", + "tier": "tier3_wide" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_015_amp0.080/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_015_amp0.080/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..cd2d3c3a343d74d29e9c15f3cb826a7524b59e82 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_015_amp0.080/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier3015' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_015_amp0.080/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_015_amp0.080/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..da3ab64ef219074b651e4a08417c052743e854a9 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_015_amp0.080/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier3015' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.000003668760 0.004543909624 0.004475013925 + C 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0.743811027433 0.751488836581 0.427489819924 + C 0.914442421278 0.916286835233 0.416177357617 + C 0.908764568634 0.743577326585 0.571517508812 + C 0.744226233561 0.904990964887 0.589207223274 + C 0.672570216211 0.673956922385 0.668296021264 + C 0.826880286670 0.838028364920 0.662567030444 + C 0.838968485705 0.661379674786 0.831165965589 + C 0.671837267403 0.836982263787 0.833496702730 + C 0.739796563583 0.746561565688 0.750403000398 + C 0.934987025199 0.905287466774 0.748501579797 + C 0.908343748461 0.748247812651 0.900115257366 + C 0.752596204016 0.929166900159 0.912491982495 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_016_amp0.080/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_016_amp0.080/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_016_amp0.080/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_016_amp0.080/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_016_amp0.080/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..f2554e0a8281f839df664ef0f6bf8010aea28840 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_016_amp0.080/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier3_wide/frame_016_amp0.080", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier3_wide/frame_016_amp0.080", + "tier": "tier3_wide" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_016_amp0.080/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_016_amp0.080/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..58893404d320eefb1a40f4c72168e46f31080bd9 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_016_amp0.080/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier3016' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_016_amp0.080/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_016_amp0.080/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..ca10c9af6d693d63756db9e97f692412f9f69258 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_016_amp0.080/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier3016' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.011424150755 0.001350657728 0.005202823172 + C 0.175743078767 0.175938233040 0.003025041822 + C 0.155478220203 0.006748082701 0.166629018043 + C 0.004490333998 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0.585572750035 + C 0.745472908753 0.914400308014 0.579600633873 + C 0.666144992681 0.671130714730 0.665559082974 + C 0.834491437267 0.839932310914 0.666544853691 + C 0.827276227139 0.668571267004 0.828945372443 + C 0.668753539543 0.835368343192 0.844205011404 + C 0.754952447842 0.737264250705 0.759960464122 + C 0.914007156395 0.919144734059 0.749198918987 + C 0.913697861351 0.744214108561 0.924375872974 + C 0.741906177472 0.909450444386 0.912854700047 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_017_amp0.080/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_017_amp0.080/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_017_amp0.080/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_017_amp0.080/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_017_amp0.080/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_017_amp0.080/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_017_amp0.080/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_017_amp0.080/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..30799f2086ee547d6fa493dde4725ad4265b5a70 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_017_amp0.080/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier3_wide/frame_017_amp0.080", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier3_wide/frame_017_amp0.080", + "tier": "tier3_wide" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_017_amp0.080/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_017_amp0.080/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..c6a9e9efec314dc987d8f478c74480f3db64e1bb --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_017_amp0.080/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier3017' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_017_amp0.080/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_017_amp0.080/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..dfd04e3060aba313999a254d504d6e21d50528ba --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_017_amp0.080/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier3017' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 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0.760123927282 0.937545457757 0.245690341044 + C 0.666347852189 0.667915994399 0.336184426749 + C 0.825927891195 0.823733881010 0.337681546789 + C 0.844112274758 0.671602865995 0.493067370237 + C 0.664699084904 0.832454141615 0.503919649232 + C 0.740961373457 0.756361729049 0.423570796257 + C 0.906199704628 0.920139087441 0.409593937371 + C 0.904714594715 0.738097109492 0.593223453984 + C 0.752713048540 0.912191707920 0.583863341667 + C 0.659508969163 0.660324717831 0.664924479755 + C 0.834175890050 0.819244343251 0.678751551799 + C 0.824737462517 0.674349982097 0.833879943722 + C 0.663687797398 0.823183765147 0.841039229207 + C 0.748848317686 0.759271109821 0.748368638537 + C 0.912172755127 0.930842523850 0.746511278430 + C 0.916910772858 0.752590457973 0.922955233862 + C 0.740538851854 0.913046559411 0.917010861407 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_018_amp0.080/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_018_amp0.080/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_018_amp0.080/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_018_amp0.080/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_018_amp0.080/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_018_amp0.080/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_018_amp0.080/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_018_amp0.080/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..314d5b89fae291116f393b6450bdf116ac184180 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_018_amp0.080/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier3_wide/frame_018_amp0.080", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier3_wide/frame_018_amp0.080", + "tier": "tier3_wide" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_018_amp0.080/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_018_amp0.080/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..10074ce3e13e03b67c75291fbc1e27e68680bcb0 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_018_amp0.080/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier3018' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_018_amp0.080/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_018_amp0.080/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..c72bdd637d98c97fa2d608b9190184913358398a --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_018_amp0.080/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier3018' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.014075922582 -0.001928440228 0.004684011459 + C 0.170499233085 0.160705724267 0.003334458290 + C 0.159009125305 -0.008594013676 0.155997868707 + C 0.013168063236 0.171514255268 0.164387316965 + C 0.079458779786 0.079244970877 0.084131757696 + C 0.249594568072 0.257716942959 0.083372019742 + C 0.245742684174 0.086472184384 0.237969994350 + C 0.076468883445 0.265545561568 0.240333108182 + C -0.012517166057 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0.821143835573 + C 0.750125365827 0.760413830925 0.746822626666 + C 0.926388607598 0.937600028564 0.749964423863 + C 0.932023977235 0.758069882168 0.916230537361 + C 0.742238281900 0.908121580022 0.907966284333 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_019_amp0.080/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_019_amp0.080/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_019_amp0.080/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_019_amp0.080/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_019_amp0.080/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..ec391372582c7a0a409eaeba131ac4aed9c3e795 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_019_amp0.080/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier3_wide/frame_019_amp0.080", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier3_wide/frame_019_amp0.080", + "tier": "tier3_wide" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_019_amp0.080/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_019_amp0.080/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..0868e2021b0bcdf1f2008f848724545d6ed70db8 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_019_amp0.080/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier3019' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_019_amp0.080/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_019_amp0.080/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..5d668e39300661c3d9c20cd674fb528fb1a3b6fc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_019_amp0.080/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier3019' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C -0.002893991477 -0.004519906972 0.009014510061 + C 0.163595945523 0.157544626817 -0.009503532736 + C 0.170358008993 0.012530391556 0.171483907771 + C 0.005693728160 0.177164232854 0.167779445327 + C 0.093697463272 0.092942436223 0.087257021333 + C 0.254497939120 0.262733721504 0.083529141236 + C 0.238404758687 0.086051141882 0.253001462235 + C 0.083654477348 0.237102443677 0.237637883280 + C 0.000180766282 0.010509874283 0.334519247638 + C 0.170170655921 0.164601658911 0.348711868083 + C 0.167956451537 -0.009312991429 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0.918827505366 0.749365331672 0.907167185559 + C 0.739385035426 0.906932111929 0.904925304069 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_020_amp0.080/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_020_amp0.080/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_020_amp0.080/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_020_amp0.080/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_020_amp0.080/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_020_amp0.080/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_020_amp0.080/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_020_amp0.080/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..dfda23d5edc57a6540f877cddeb4cce866e06d15 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_020_amp0.080/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier3_wide/frame_020_amp0.080", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier3_wide/frame_020_amp0.080", + "tier": "tier3_wide" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_020_amp0.080/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_020_amp0.080/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..77faaf05ee88477c15b2beaf0c1396d3745ad37a --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_020_amp0.080/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier3020' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_020_amp0.080/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_020_amp0.080/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..7841c0ddeff6879b72bee20cac6a1ed2a7a3a2c1 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_020_amp0.080/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier3020' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.000157969423 -0.020283238276 -0.012564909106 + C 0.169232050498 0.162744310069 0.018662136742 + C 0.177657318531 0.003395098615 0.166649899823 + C 0.007483031715 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0.584583859608 + C 0.749509581890 0.922998059515 0.585776226472 + C 0.664614434812 0.668737399936 0.666195255546 + C 0.828605271199 0.827556989486 0.660302988551 + C 0.830870985584 0.662701334435 0.844588375576 + C 0.677843204138 0.822901770305 0.836920006274 + C 0.740011651784 0.753256830241 0.754967484471 + C 0.911594402717 0.905570623699 0.747207669663 + C 0.910462078733 0.744279646938 0.926527425632 + C 0.756764905095 0.905414255766 0.927997897129 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_021_amp0.100/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_021_amp0.100/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_021_amp0.100/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_021_amp0.100/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_021_amp0.100/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_021_amp0.100/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_021_amp0.100/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_021_amp0.100/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..0c32a123c726635b8bd9177fa93bdcc1ebbd309c --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_021_amp0.100/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier3_wide/frame_021_amp0.100", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier3_wide/frame_021_amp0.100", + "tier": "tier3_wide" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_021_amp0.100/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_021_amp0.100/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..f84ed6d18fd0efc60015cc83f07714a7c2e73466 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_021_amp0.100/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier3021' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_021_amp0.100/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_021_amp0.100/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..1f5d4d6a22a4d21aadd0d0a667072a9ccc761fa2 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_021_amp0.100/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier3021' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.001169684095 -0.013696019038 -0.004451270211 + C 0.161081500180 0.174477987032 0.015660622845 + C 0.186721171460 -0.012299324819 0.178625504116 + C 0.001461053004 0.160621513012 0.154133369220 + C 0.076170934698 0.084791119612 0.077827967975 + C 0.243341292992 0.261949251880 0.086162841084 + C 0.239172701371 0.091521363071 0.254243467025 + C 0.091668835735 0.242394948346 0.245469110341 + C 0.011815083969 -0.016712172949 0.337269670482 + C 0.166394925241 0.166597282697 0.335493398460 + C 0.160771634535 0.002431833776 0.507214384103 + C 0.021011305307 0.163100140549 0.498149042757 + C 0.100619030329 0.081805114924 0.417723260841 + C 0.239758636267 0.266855691506 0.412027667532 + C 0.255252526266 0.094568402283 0.595051863189 + C 0.081924238969 0.258425073546 0.578109603148 + C 0.001392202807 -0.007594496571 0.671486699097 + C 0.163510441992 0.160524346826 0.669646386475 + C 0.181291569690 -0.005221710137 0.814502692626 + C -0.002455561132 0.180781969719 0.819184195471 + C 0.066493430960 0.081424201971 0.730959907606 + C 0.249725497964 0.251778177220 0.750054984927 + C 0.225763167192 0.087235013495 0.922152902258 + C 0.074890667304 0.256454693973 0.927730989734 + C -0.005297417083 0.338543712006 0.012651420156 + C 0.173390068074 0.496669890863 0.003512766278 + C 0.154638454052 0.339087629808 0.162602224533 + C 0.006137233940 0.497582606477 0.178744597980 + C 0.091430049709 0.400223310169 0.079469200605 + C 0.251627018453 0.584527805118 0.081024158064 + C 0.247329080838 0.423861033709 0.248464466493 + C 0.069742918475 0.582814540721 0.252988907628 + C -0.015621622887 0.344814220078 0.355708002793 + C 0.156899995839 0.487338123249 0.345912706606 + C 0.174049986005 0.325512514628 0.499063368983 + C -0.009887276365 0.510850360000 0.499097939566 + C 0.083811901683 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0.744401169320 0.921884275545 0.265570416959 + C 0.667801422436 0.679164567561 0.332861886381 + C 0.837994453463 0.834705475675 0.312714666123 + C 0.842682939318 0.650597834300 0.521963099412 + C 0.656927647303 0.832122931063 0.499251275533 + C 0.754226469871 0.758537976010 0.426874612878 + C 0.908532062389 0.907056414202 0.409112102738 + C 0.920847189743 0.755372001933 0.595872655103 + C 0.752011486783 0.925571010395 0.567871793913 + C 0.667261186145 0.669899157526 0.663250952281 + C 0.819251056741 0.837590677690 0.683721282994 + C 0.830641742819 0.660897551411 0.822593619739 + C 0.678010675297 0.843189764069 0.836554941312 + C 0.741147653105 0.744243818409 0.733828217865 + C 0.896277047903 0.921618977606 0.758351095785 + C 0.921683756356 0.754288357751 0.916085102588 + C 0.748594995257 0.900052085790 0.914952751260 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_022_amp0.100/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_022_amp0.100/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_022_amp0.100/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_022_amp0.100/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_022_amp0.100/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_022_amp0.100/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_022_amp0.100/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_022_amp0.100/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..6ae547b102fc07899f048ca4572dad478dcd1688 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_022_amp0.100/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier3_wide/frame_022_amp0.100", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier3_wide/frame_022_amp0.100", + "tier": "tier3_wide" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_022_amp0.100/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_022_amp0.100/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..494b74e6accf42c52da25e4bfeaaba18c0050b60 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_022_amp0.100/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier3022' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_022_amp0.100/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_022_amp0.100/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..6a41946a2940f52156a7f9bc34b5a28cc7269c18 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_022_amp0.100/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier3022' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.005308270415 -0.011491014114 0.007419430715 + C 0.172532585160 0.179110633706 0.030486156051 + C 0.163494833994 0.010467375285 0.180035457997 + C -0.002946668946 0.164007039538 0.173345535273 + C 0.087902041444 0.070396777126 0.069045258656 + C 0.265898099185 0.241364869516 0.059332986650 + C 0.283459439892 0.079143460478 0.264424283017 + C 0.097260740750 0.241356486607 0.261401424276 + C 0.004378328767 -0.002755996359 0.319310355234 + C 0.157879748972 0.190023149764 0.330486368887 + C 0.142461733387 0.010565572627 0.502522781814 + C 0.000884150977 0.176363983333 0.487792594695 + C 0.085805847814 0.095914035408 0.413140578991 + C 0.257669127666 0.245256144449 0.433912616408 + C 0.246076919016 0.079106580696 0.593982656500 + C 0.090764219846 0.266309791720 0.586478823667 + C 0.011842299537 -0.008342997000 0.673795510187 + C 0.172354411801 0.167831722164 0.663587501701 + C 0.173299748796 0.004996609088 0.843297026947 + C -0.003592397332 0.168346731519 0.837329381360 + C 0.084684298869 0.076677776371 0.748216213798 + C 0.259758043003 0.251439093755 0.755773793871 + C 0.256448976490 0.086906407538 0.900289999281 + C 0.088268686516 0.243172926392 0.912396015253 + C 0.010679529862 0.348507229870 -0.003855237444 + C 0.158871334510 0.503132578465 0.011371958306 + C 0.169035936388 0.314813933530 0.162391676432 + C 0.006136465567 0.492623920958 0.158948915472 + C 0.091600257255 0.412254620049 0.083673102904 + C 0.243883159694 0.586557774079 0.075284847857 + C 0.238364850330 0.411621168536 0.248648349469 + C 0.071077868619 0.586450060285 0.243116987050 + C -0.006017448682 0.364150400948 0.338708013825 + C 0.179997036396 0.507651928233 0.318157001708 + C 0.163453784753 0.329345206084 0.498023813103 + C 0.006827997824 0.491685011313 0.497613362723 + C 0.076455993827 0.412240437765 0.416466040322 + C 0.259117901657 0.568156629240 0.416708532156 + C 0.241026647296 0.417691678646 0.590777311735 + C 0.080756096304 0.592923706129 0.565685729933 + C -0.008731826928 0.347066933832 0.668851314535 + C 0.169262775610 0.502398647067 0.666133751721 + C 0.165290097200 0.327703934858 0.834539446073 + C -0.003041215401 0.490929313157 0.835452691173 + C 0.099192376477 0.423932223106 0.749908076770 + C 0.266459285445 0.580001232026 0.740101553394 + C 0.231588569198 0.427619912656 0.911825277788 + C 0.086576487486 0.571695080006 0.908557732942 + C -0.000534891820 0.664219459914 -0.002585824770 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C 0.668619131110 0.504607077621 0.168575616540 + C 0.756915978820 0.411235918326 0.079087213660 + C 0.920492942712 0.586352942103 0.077291220211 + C 0.912671492980 0.431921730435 0.258261520158 + C 0.747894146939 0.601463458905 0.247697253364 + C 0.684752271561 0.325939120075 0.334282840006 + C 0.842163735674 0.504571516537 0.339598442943 + C 0.844746430446 0.343080593024 0.502633732990 + C 0.643460098247 0.501072647029 0.502390393451 + C 0.750355001516 0.414333942980 0.409676401021 + C 0.916449025728 0.589013871535 0.416479791923 + C 0.914175198093 0.430454531766 0.564598107658 + C 0.769856813391 0.582717568272 0.586574224624 + C 0.663927829198 0.327995138117 0.660617353168 + C 0.834379425149 0.518449955214 0.676676568998 + C 0.829326770414 0.338124248723 0.840608629317 + C 0.663583305200 0.491246483714 0.837497860994 + C 0.747196878111 0.420781692657 0.738186152053 + C 0.916248060574 0.597997569811 0.748593802774 + C 0.914159009240 0.418041039972 0.907476894762 + C 0.752955206150 0.569695820561 0.918027148333 + C 0.681562457531 0.670080005137 -0.019527767413 + C 0.837236907196 0.829403720229 0.003529552420 + C 0.833883576411 0.660401224486 0.171596124060 + C 0.660753518188 0.831768086459 0.161621560454 + C 0.759147190158 0.751629992463 0.083920524706 + C 0.910348265770 0.909722467746 0.077800933431 + C 0.918384556219 0.764842263627 0.223444277466 + C 0.746962945096 0.922787211640 0.254925499555 + C 0.669672219047 0.665377881459 0.338520885233 + C 0.837146467666 0.826011865006 0.340591514334 + C 0.838663860597 0.664757090072 0.499499538482 + C 0.668913171430 0.847047127440 0.501028528424 + C 0.743918290454 0.752945843081 0.426147488539 + C 0.931976990100 0.921990431955 0.396748512771 + C 0.915538092470 0.746962678311 0.578043381740 + C 0.754008339838 0.926092812025 0.581363270065 + C 0.656935370082 0.669701156289 0.659678770328 + C 0.841620439385 0.836524420910 0.672696984881 + C 0.833165315318 0.666953717922 0.837287688138 + C 0.663953864640 0.828230891008 0.829691843719 + C 0.755815282560 0.765761184306 0.756949971233 + C 0.917436759439 0.919907822590 0.758708938331 + C 0.917510949451 0.742391207259 0.916373682949 + C 0.754440024847 0.924881079119 0.926541885645 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_023_amp0.100/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_023_amp0.100/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_023_amp0.100/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_023_amp0.100/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_023_amp0.100/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..25e0f6c0be1de9d334fd9c07cea0093e1180ca00 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_023_amp0.100/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier3_wide/frame_023_amp0.100", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier3_wide/frame_023_amp0.100", + "tier": "tier3_wide" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_023_amp0.100/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_023_amp0.100/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..5e46f29168e1b9172508410ed4fe103e7d056c46 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_023_amp0.100/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier3023' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_023_amp0.100/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_023_amp0.100/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..679cacbb77ce4202ac48b4a745c772a2e0816836 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_023_amp0.100/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier3023' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.005007251118 -0.010828694071 0.020664973977 + C 0.159284888918 0.167442097840 0.004721399207 + C 0.162760625582 -0.003299658732 0.176018283278 + C 0.002752579599 0.154756289352 0.170970880767 + C 0.066541415123 0.092917268149 0.096615088292 + C 0.247573317144 0.242424411989 0.100430437295 + C 0.246624975377 0.073796020832 0.254257924273 + C 0.071043964799 0.237832021122 0.247348632816 + C 0.010270079562 -0.012040522376 0.332927061871 + C 0.177034876438 0.179974915433 0.330855942558 + C 0.177571811280 0.000538302392 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0.919419913413 0.745387558262 0.911809302252 + C 0.750212283931 0.918564729371 0.926576493340 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_024_amp0.100/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_024_amp0.100/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_024_amp0.100/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_024_amp0.100/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_024_amp0.100/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..6bf89c111f19bced25deda275a168b91c071f8fe --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_024_amp0.100/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier3_wide/frame_024_amp0.100", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier3_wide/frame_024_amp0.100", + "tier": "tier3_wide" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_024_amp0.100/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_024_amp0.100/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..aefad6972e7fe5a0f4263c8c5758adccd5a166d2 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_024_amp0.100/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier3024' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_024_amp0.100/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_024_amp0.100/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..8d9b6de8ba473a766a7299592a3ca1fcb723eb41 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_024_amp0.100/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier3024' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.007409998630 0.008438538995 0.002719244577 + C 0.154030129227 0.150351493105 0.014403969424 + C 0.180175293214 0.002390002278 0.156940912267 + C 0.005541427354 0.151795963102 0.162278219876 + C 0.097087465168 0.083322067542 0.079536858088 + C 0.244931402650 0.248987216204 0.086431478127 + C 0.255013149930 0.077999283680 0.254079333942 + C 0.084347516920 0.245361541035 0.245432088039 + C -0.009710815109 -0.011403595941 0.325354590964 + C 0.164405536512 0.166283041099 0.317473553695 + C 0.160525307671 -0.013072630099 0.505314746524 + C -0.005331039235 0.180349063837 0.503898163830 + C 0.078244541642 0.078210124107 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0.579830039710 0.232881285710 + C 0.672059654829 0.339730337829 0.327151384893 + C 0.833312022616 0.507618196934 0.334014965774 + C 0.846559479712 0.345690900108 0.482746043020 + C 0.664631051007 0.493869315477 0.499427020148 + C 0.755305278699 0.415471335144 0.419211136995 + C 0.928179984230 0.583312466728 0.409371380198 + C 0.926283092968 0.418676338700 0.596758792483 + C 0.757646443905 0.572495861398 0.594724235218 + C 0.678551101844 0.337060386523 0.667728816631 + C 0.828040533705 0.513659761100 0.677555926593 + C 0.824222209893 0.349572549693 0.833277598341 + C 0.674165584377 0.494274050255 0.837335753907 + C 0.752428611384 0.424577734723 0.750584746092 + C 0.906935586982 0.581634361706 0.767198694568 + C 0.902276281194 0.408564465892 0.913120825516 + C 0.756281053542 0.604072687152 0.915619005706 + C 0.665433887944 0.660876467044 -0.014456766166 + C 0.839894748391 0.842806007808 -0.000799664558 + C 0.833530939342 0.675321621707 0.166494280741 + C 0.664635896710 0.825151573642 0.159291788906 + C 0.737477509388 0.748614291086 0.081983297776 + C 0.910305422252 0.911935592342 0.092557060525 + C 0.933196429484 0.751345132068 0.244986911360 + C 0.749825764496 0.906227547628 0.250960518789 + C 0.655177333494 0.659135342971 0.332204815983 + C 0.827332216882 0.824373184252 0.331270563824 + C 0.829408354815 0.670235976160 0.501817689179 + C 0.669079281668 0.828782075322 0.485675700578 + C 0.760649095335 0.745593843383 0.427873609444 + C 0.910014775436 0.917211404503 0.405111842604 + C 0.920134561104 0.742780637078 0.587480038777 + C 0.751113332900 0.907797569183 0.575060478660 + C 0.667108586552 0.667268391965 0.665789314075 + C 0.831104878968 0.819634164583 0.675945165865 + C 0.824571917544 0.680070157038 0.831903047647 + C 0.662635553284 0.837423154708 0.838303502386 + C 0.754674264455 0.754132705931 0.747146527140 + C 0.920848324796 0.918789949416 0.745200242667 + C 0.904827706791 0.744234727275 0.911887477072 + C 0.744553981934 0.912422925607 0.919648442470 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_025_amp0.100/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_025_amp0.100/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_025_amp0.100/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_025_amp0.100/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_025_amp0.100/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_025_amp0.100/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_025_amp0.100/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_025_amp0.100/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..7e7667dbf31495cbcb4bb92b0a490d83acd18739 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_025_amp0.100/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier3_wide/frame_025_amp0.100", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier3_wide/frame_025_amp0.100", + "tier": "tier3_wide" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_025_amp0.100/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_025_amp0.100/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..c3c7b034f2ecdab840edf2dd8db881e40c7d2266 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_025_amp0.100/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier3025' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_025_amp0.100/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_025_amp0.100/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..b67603c1e31e44364ae6def62a2f6268230da447 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_025_amp0.100/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier3025' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C -0.018440469461 -0.003121038613 0.006453128061 + C 0.173289772730 0.153254909632 0.004977615991 + C 0.186990218535 -0.005431954086 0.175089290744 + C -0.007236414313 0.174632980072 0.162818488349 + C 0.075596386113 0.076825543118 0.104108975326 + C 0.243525840118 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0.669588717398 0.659320179014 + C 0.833571431384 0.842836318319 0.668823691960 + C 0.819216581879 0.665202638473 0.839560608883 + C 0.662020847542 0.830035115761 0.832655135893 + C 0.750291460496 0.745870139875 0.755456968226 + C 0.938543888794 0.930011478869 0.770296523920 + C 0.926394299945 0.762087738778 0.918283567823 + C 0.743404644283 0.933347492149 0.915543023251 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_026_amp0.100/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_026_amp0.100/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_026_amp0.100/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_026_amp0.100/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_026_amp0.100/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_026_amp0.100/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_026_amp0.100/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_026_amp0.100/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..cd5ee76c9f99ada2d75ef87549820f526b3c2cd8 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_026_amp0.100/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier3_wide/frame_026_amp0.100", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier3_wide/frame_026_amp0.100", + "tier": "tier3_wide" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_026_amp0.100/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_026_amp0.100/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..656003e846683f5748b23179bd4e7d63babbc0e3 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_026_amp0.100/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier3026' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_026_amp0.100/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_026_amp0.100/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..37bd9786885d23415366c4b326d335c6c1d4bdae --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_026_amp0.100/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier3026' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 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0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_027_amp0.100/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_027_amp0.100/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_027_amp0.100/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..82127fb8abb9a5e78e5f52d92a819884e50b4eb5 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_027_amp0.100/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier3_wide/frame_027_amp0.100", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier3_wide/frame_027_amp0.100", + "tier": "tier3_wide" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_027_amp0.100/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_027_amp0.100/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..72debc0249dd86a4858c48592b9371ae3e953d92 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_027_amp0.100/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier3027' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_027_amp0.100/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_027_amp0.100/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..317f7d94372c7b486432ca69f1db9a61dfe95c06 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_027_amp0.100/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier3027' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.000032886661 0.007514161496 0.008045505601 + C 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0.763530231054 0.409786967021 + C 0.915993191216 0.906168513523 0.401039975010 + C 0.926148988586 0.739912174566 0.577580914309 + C 0.736444987645 0.914489893238 0.563481038492 + C 0.672416049431 0.649116901198 0.648427879502 + C 0.857287915468 0.824201244124 0.676644892804 + C 0.840960151596 0.678882053857 0.825521050131 + C 0.679741708907 0.835843536916 0.822938032089 + C 0.753115312026 0.754705566849 0.759030048490 + C 0.923111324525 0.931503210213 0.746333714835 + C 0.913610798069 0.744382710113 0.919743189575 + C 0.740129891311 0.915154814695 0.915985840009 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_028_amp0.100/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_028_amp0.100/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_028_amp0.100/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_028_amp0.100/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_028_amp0.100/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..b8144aac2c29701fa4f52e87cdb2248e06be3087 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_028_amp0.100/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier3_wide/frame_028_amp0.100", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier3_wide/frame_028_amp0.100", + "tier": "tier3_wide" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_028_amp0.100/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_028_amp0.100/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..d849132ff6af071f0006763f49c03579340b0b17 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_028_amp0.100/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier3028' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_028_amp0.100/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_028_amp0.100/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..06c6e9c0fd8d7294e3bfc1b9d6a7004acecfe467 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_028_amp0.100/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier3028' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C -0.015825026646 0.007408217394 0.002314576129 + C 0.186009232648 0.174238143647 0.001200907776 + C 0.152855080669 -0.024404313233 0.163824659499 + C 0.000616075037 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0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_029_amp0.100/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_029_amp0.100/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_029_amp0.100/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_029_amp0.100/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_029_amp0.100/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..353059a10f11c282d7484afe47aa90390a9d518d --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_029_amp0.100/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier3_wide/frame_029_amp0.100", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier3_wide/frame_029_amp0.100", + "tier": "tier3_wide" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_029_amp0.100/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_029_amp0.100/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..e95f06db86d2e3edff3013a3c452480594e604e9 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_029_amp0.100/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier3029' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_029_amp0.100/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_029_amp0.100/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..6f18e59914d222c6d1d1023f2a8931ec9e33ba34 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_029_amp0.100/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier3029' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 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0.241709830936 + C 0.731026928568 0.917883680311 0.242357928131 + C 0.676082748064 0.653009943392 0.342335996717 + C 0.843900516341 0.838773357071 0.332442379922 + C 0.831011921991 0.668831861254 0.508744105676 + C 0.666614811753 0.844844407343 0.513092882109 + C 0.740341106436 0.746163956300 0.422324297044 + C 0.906869175462 0.918341084347 0.397993286686 + C 0.917104373455 0.755978523107 0.575837614585 + C 0.763474850184 0.927251134223 0.587972217620 + C 0.659493589909 0.654793777968 0.673270848806 + C 0.828082827663 0.830277182323 0.671680068614 + C 0.835823729939 0.650416900058 0.846189828045 + C 0.676863704334 0.837351869563 0.826666527346 + C 0.752007658108 0.752189231924 0.753775436740 + C 0.915098180034 0.922844374152 0.755285134344 + C 0.914476838122 0.770527418985 0.903896797884 + C 0.776555829680 0.902814760649 0.923935295484 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_030_amp0.100/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_030_amp0.100/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_030_amp0.100/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_030_amp0.100/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_030_amp0.100/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_030_amp0.100/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_030_amp0.100/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_030_amp0.100/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..3cb731f850096750c5b786494accd889702d3226 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_030_amp0.100/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier3_wide/frame_030_amp0.100", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier3_wide/frame_030_amp0.100", + "tier": "tier3_wide" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_030_amp0.100/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_030_amp0.100/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..185810681a14ec2063d434c95e436ccf69c49660 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_030_amp0.100/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier3030' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_030_amp0.100/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_030_amp0.100/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..14f916cf3be5f753aef65c1537674fc115603d4c --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_030_amp0.100/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier3030' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.008392551193 0.023794496003 0.004212420529 + C 0.173860528534 0.183003739195 0.000686606110 + C 0.166640792860 -0.007046486532 0.168204679588 + C -0.004140657875 0.167780381077 0.163137403384 + C 0.061565894393 0.089407240356 0.082529638819 + C 0.246692912417 0.241831584267 0.079646563451 + C 0.245622551505 0.089421338535 0.249126475424 + C 0.079674209277 0.229057242744 0.252055837728 + C -0.004792012227 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0.829422890497 0.829332414527 + C 0.754224477991 0.754682127815 0.752647989169 + C 0.910569454376 0.936107516009 0.743119398536 + C 0.931942827184 0.744483123554 0.909025954520 + C 0.758866543245 0.916110549949 0.903692898246 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_031_amp0.100/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_031_amp0.100/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_031_amp0.100/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_031_amp0.100/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_031_amp0.100/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_031_amp0.100/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_031_amp0.100/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_031_amp0.100/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..3e4a0fb3499836fd863b8787c87ee0e45e91fc01 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_031_amp0.100/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier3_wide/frame_031_amp0.100", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier3_wide/frame_031_amp0.100", + "tier": "tier3_wide" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_031_amp0.100/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_031_amp0.100/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..551fb07f61b43b5275f99bac71bd62a7278a3afb --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_031_amp0.100/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier3031' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_031_amp0.100/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_031_amp0.100/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..f43a5db9e9ccbafc1d324f7d6f933bd7dba44b6d --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_031_amp0.100/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier3031' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.027673875669 -0.002391496204 -0.007817265873 + C 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0.742396079939 0.422816245660 + C 0.931540452175 0.923609700689 0.412422266891 + C 0.909051063717 0.753470961701 0.599681342499 + C 0.746987459585 0.921175986224 0.568260286188 + C 0.646711710127 0.652023803288 0.657239711078 + C 0.850912610997 0.839789359430 0.668290573836 + C 0.824527422968 0.669765279633 0.821568710721 + C 0.667322795751 0.832865695172 0.845354016306 + C 0.745339217903 0.755206292933 0.737288383822 + C 0.903022098374 0.913377685314 0.740600810219 + C 0.884802221241 0.751882597255 0.935401437863 + C 0.754221131348 0.918366744959 0.919947032904 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_032_amp0.100/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_032_amp0.100/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_032_amp0.100/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_032_amp0.100/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_032_amp0.100/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_032_amp0.100/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_032_amp0.100/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_032_amp0.100/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..6d331f463b6e43d9843ae0a0db5acfddae1c4ffb --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_032_amp0.100/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier3_wide/frame_032_amp0.100", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier3_wide/frame_032_amp0.100", + "tier": "tier3_wide" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_032_amp0.100/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_032_amp0.100/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..24cfcfd3b598a0f3794cd1bedade94635f14b92d --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_032_amp0.100/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier3032' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_032_amp0.100/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_032_amp0.100/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..b2323b9d0a37e51e797d9c0a1cfcf2d9875c6ab7 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_032_amp0.100/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier3032' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C -0.001688640987 -0.014563491123 0.012272150135 + C 0.176908846828 0.185781815747 0.007097536353 + C 0.163795678569 0.008500737612 0.161386644304 + C -0.011604390322 0.180588203293 0.158992135093 + C 0.075448383926 0.079247644151 0.076052300822 + C 0.257913350607 0.234075365504 0.086127678390 + C 0.239876683112 0.087685988038 0.250585847721 + C 0.068122630240 0.240428135840 0.260011318459 + C 0.002572346186 -0.012857072712 0.329119590414 + C 0.158383343758 0.160893814817 0.350201985875 + C 0.166708838229 -0.004599828576 0.509310361928 + C 0.016363898233 0.167540347573 0.503837290949 + C 0.077934070974 0.066402402283 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+K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_033_amp0.100/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_033_amp0.100/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_033_amp0.100/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_033_amp0.100/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_033_amp0.100/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_033_amp0.100/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_033_amp0.100/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_033_amp0.100/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..5eb79ca49157c4aff41fc96af537028951a49224 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_033_amp0.100/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier3_wide/frame_033_amp0.100", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier3_wide/frame_033_amp0.100", + "tier": "tier3_wide" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_033_amp0.100/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_033_amp0.100/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..92d9a59319a350b3f92330443497af8303126f31 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_033_amp0.100/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier3033' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_033_amp0.100/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_033_amp0.100/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..c7407cacc0f6ef6b06866ccc39eb256e846ad5c8 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_033_amp0.100/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier3033' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C -0.017104209209 0.016812427667 -0.012055133308 + C 0.168114142516 0.178164144968 -0.008350708614 + C 0.162781553881 0.003548517848 0.161711587797 + C 0.011681616592 0.169166813426 0.162749305559 + C 0.073044471603 0.092747996481 0.085525598326 + C 0.260473684581 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0.668483643322 0.680213163115 + C 0.829655417984 0.832357307554 0.675179748328 + C 0.840179180881 0.670657118405 0.823004503820 + C 0.657444434334 0.842504753764 0.830862086480 + C 0.760306383248 0.746102318684 0.756174363404 + C 0.898212213640 0.928163577528 0.750831762654 + C 0.908359069347 0.752986024596 0.898753655345 + C 0.750396405764 0.917360667012 0.906977026762 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_034_amp0.100/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_034_amp0.100/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_034_amp0.100/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_034_amp0.100/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_034_amp0.100/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..7347497ef7307758e66f2b0f206d601e5b01d020 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_034_amp0.100/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier3_wide/frame_034_amp0.100", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier3_wide/frame_034_amp0.100", + "tier": "tier3_wide" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_034_amp0.100/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_034_amp0.100/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..dfdaa4768114f8f0bb9170c9283610acb70cd9c0 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_034_amp0.100/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier3034' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_034_amp0.100/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_034_amp0.100/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..28a9c743b412fd6e81efda85a98818a4c23a08d8 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_034_amp0.100/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier3034' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.000236030853 0.015269620668 0.007221792925 + C 0.161361221586 0.164920428339 0.003953280188 + C 0.184531980022 -0.015408464851 0.164373962614 + C 0.008174591078 0.175152127594 0.145903104423 + C 0.089169081456 0.076729235505 0.081917553172 + C 0.248710758797 0.253078832236 0.093173471621 + C 0.255677993659 0.071296138925 0.242271646496 + C 0.071188286498 0.250104806750 0.245257796594 + C 0.002717405291 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0.827389340861 + C 0.747913481171 0.743941773377 0.758492889004 + C 0.912358476313 0.918944136718 0.737769606453 + C 0.907568365741 0.748350173686 0.906634992612 + C 0.740265570576 0.919743428378 0.912517074386 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_035_amp0.100/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_035_amp0.100/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_035_amp0.100/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_035_amp0.100/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_035_amp0.100/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..2249a2de0eb4f8d1a16fe63aa575d871d47793ca --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_035_amp0.100/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier3_wide/frame_035_amp0.100", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier3_wide/frame_035_amp0.100", + "tier": "tier3_wide" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_035_amp0.100/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_035_amp0.100/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..60cbf350a41d905b7d790e8249e198faa5a0c5c5 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_035_amp0.100/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier3035' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_035_amp0.100/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_035_amp0.100/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..15a628e43531a4363f70967ea9b63b9a522ab7e8 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_035_amp0.100/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier3035' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C -0.011370924554 0.005182659770 -0.008774200175 + C 0.169344679471 0.156585394173 0.009992598406 + C 0.180502091871 0.003717831619 0.158358037532 + C 0.009178384456 0.168939918530 0.183509875164 + C 0.076827141555 0.083497159650 0.084395912304 + C 0.260327043025 0.249735972067 0.090892984712 + C 0.251412029541 0.080948442199 0.239797309947 + C 0.081785789027 0.241778860487 0.247575766902 + C 0.007748222903 -0.004358663790 0.343966702155 + C 0.165799422119 0.172833659117 0.328181612435 + C 0.144599637470 -0.018876436407 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0.925649691495 0.757978877549 0.928176691770 + C 0.757423744888 0.917822210507 0.910761022359 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_036_amp0.100/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_036_amp0.100/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_036_amp0.100/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_036_amp0.100/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_036_amp0.100/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..0a1dbe7d6b024d066b17cfbfd8ed00adfa953109 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_036_amp0.100/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier3_wide/frame_036_amp0.100", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier3_wide/frame_036_amp0.100", + "tier": "tier3_wide" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_036_amp0.100/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_036_amp0.100/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..59d1c7d3a358f35d68cd65d76aefa219855f80a6 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_036_amp0.100/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier3036' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_036_amp0.100/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_036_amp0.100/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..d0a166698817ce5580bc6ee43654a74b794e00aa --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_036_amp0.100/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier3036' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.000656697021 0.002160896159 0.001316666849 + C 0.162719313894 0.157966622602 0.006231324900 + C 0.176219328805 -0.003907590175 0.164487633676 + C -0.002060195177 0.162976151716 0.162955107025 + C 0.081531557738 0.094643095377 0.091020808244 + C 0.258125239563 0.266568827038 0.076607798614 + C 0.257497609160 0.085289686366 0.260765521004 + C 0.082940820824 0.232699834988 0.253783205969 + C 0.020282111152 0.003243134498 0.337313653765 + C 0.174591172794 0.138960117764 0.336453868500 + C 0.173878730702 0.021348258936 0.507848076031 + C 0.000276125899 0.164591929593 0.503070926995 + C 0.080077511688 0.090533157771 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+K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_037_amp0.100/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_037_amp0.100/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_037_amp0.100/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_037_amp0.100/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_037_amp0.100/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..2fb70b6158f001295b327d39bcf573bfbcdf4595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_037_amp0.100/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier3_wide/frame_037_amp0.100", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier3_wide/frame_037_amp0.100", + "tier": "tier3_wide" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_037_amp0.100/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_037_amp0.100/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..cbd8d51616e0f871382a25b0f099ce16c947aa58 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_037_amp0.100/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier3037' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_037_amp0.100/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_037_amp0.100/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..41ea94a7fe8345437e25b019e9edee708316aecb --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_037_amp0.100/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier3037' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.000530708041 -0.017463547236 -0.026562423049 + C 0.169412362587 0.172468427055 0.003282896285 + C 0.171671922766 -0.005265200766 0.164084890249 + C 0.000832740164 0.175778138771 0.169900736656 + C 0.074364357905 0.060154075946 0.076306323101 + C 0.250635002156 0.231945030375 0.074666298160 + C 0.244491238369 0.074002156641 0.234525036636 + C 0.080474593555 0.241290755220 0.250431465295 + C -0.004162743573 -0.000280130996 0.350427154697 + C 0.171392204085 0.153951868978 0.334297356070 + C 0.159353818795 0.001150909539 0.507668355035 + C 0.007340678302 0.163183584213 0.497865242476 + C 0.088832040078 0.071700632773 0.412335299724 + C 0.245915516236 0.243407143642 0.412540356949 + C 0.250803245568 0.074227773973 0.594604865554 + C 0.082423517465 0.262454923447 0.580821387308 + C 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0.267988549634 + C 0.765386990270 0.903061695072 0.253191182905 + C 0.670352526375 0.653432525643 0.334221343960 + C 0.838169541947 0.833565214590 0.333947225590 + C 0.833426161558 0.674016846951 0.482750621809 + C 0.665558951135 0.839062862048 0.498298619928 + C 0.751405639419 0.748693939395 0.410319065420 + C 0.917960147710 0.919459236395 0.413552273540 + C 0.908931006119 0.747542144076 0.592397618557 + C 0.733066787684 0.935245414835 0.572957874786 + C 0.664882993579 0.676965956031 0.663613955060 + C 0.843265710954 0.840577597688 0.650427629305 + C 0.831336822804 0.675800556115 0.851372863295 + C 0.675005775479 0.840308932945 0.827443391095 + C 0.750145753160 0.757790735369 0.751638900998 + C 0.908021549483 0.926090312234 0.742376348996 + C 0.914079189204 0.774407341131 0.921094248119 + C 0.751684937527 0.915951153099 0.914848241024 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_038_amp0.100/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_038_amp0.100/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_038_amp0.100/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_038_amp0.100/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_038_amp0.100/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..940d7f34ef9731d82f2482ece1c69beb954a6b83 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_038_amp0.100/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier3_wide/frame_038_amp0.100", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier3_wide/frame_038_amp0.100", + "tier": "tier3_wide" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_038_amp0.100/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_038_amp0.100/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..0823c50b6d204cdbcedf102c3c703e013d0f84eb --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_038_amp0.100/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier3038' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_038_amp0.100/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_038_amp0.100/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..bac43783e46a3644b2d1d53732d878a88efa03c0 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_038_amp0.100/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier3038' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C -0.007763746682 -0.001762884269 0.000059328459 + C 0.154937777657 0.169982204119 -0.003791720167 + C 0.148103122079 -0.008121758632 0.161131054771 + C -0.000515541054 0.169845374490 0.159698247338 + C 0.077222912842 0.088689750467 0.087360264382 + C 0.251755749979 0.258737480883 0.098407246642 + C 0.244372355636 0.093401162113 0.249635761656 + C 0.077197891536 0.243781247224 0.236769601072 + C 0.011279194368 -0.009302747909 0.335179378293 + C 0.163114378975 0.176294313427 0.335711594644 + C 0.175068452792 0.019492156026 0.501650865399 + C 0.000881702236 0.165286461104 0.496525205912 + C 0.088763155034 0.084794207627 0.431655892768 + C 0.250592267717 0.258054876105 0.427020363355 + C 0.259733939218 0.080176392801 0.557361880809 + C 0.084559760521 0.261061846857 0.569981513526 + C 0.006455429486 0.015859340844 0.672257307438 + C 0.146696464476 0.171492291455 0.675539998734 + C 0.163215226834 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0.831976915969 0.840844895595 0.320284197524 + C 0.854345400089 0.670731666360 0.497115123047 + C 0.658444751488 0.821611268253 0.490356439817 + C 0.748204505619 0.744680904938 0.410889732509 + C 0.933127688309 0.919098742326 0.416254595383 + C 0.911635708801 0.747633228292 0.585785347219 + C 0.751191494901 0.916678654712 0.584804329525 + C 0.670874252618 0.660840773441 0.651716365619 + C 0.840088814789 0.843248149084 0.674830343862 + C 0.844933309156 0.677127241471 0.826106546854 + C 0.652112915424 0.845257799381 0.830471697705 + C 0.774191007829 0.734093982105 0.741895075289 + C 0.913490965161 0.919804775621 0.748219638122 + C 0.898888697334 0.737316480188 0.924763074746 + C 0.736798820530 0.921080899789 0.925043018075 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_039_amp0.100/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_039_amp0.100/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_039_amp0.100/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_039_amp0.100/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_039_amp0.100/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..172d36631c66d487f2f524647f248c2302660bfe --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_039_amp0.100/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier3_wide/frame_039_amp0.100", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier3_wide/frame_039_amp0.100", + "tier": "tier3_wide" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_039_amp0.100/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_039_amp0.100/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..3da44bf6769a535a1f938e3daf2576227b307ca2 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_039_amp0.100/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier3039' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_039_amp0.100/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_039_amp0.100/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..b3eb1efef264b3baf85134e61bbc4e5757d9dc49 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_039_amp0.100/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier3039' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C -0.019475647867 -0.000268502475 0.008952621699 + C 0.170717740795 0.167759866603 0.000108958884 + C 0.176327198316 -0.015403244351 0.174640341264 + C -0.001866788692 0.185151800578 0.171675471126 + C 0.085245992919 0.067468588198 0.087803410463 + C 0.246340138793 0.248516085394 0.089897587481 + C 0.264329473468 0.084369915599 0.247447723845 + C 0.088902000677 0.252168099175 0.234430551054 + C 0.001080922729 -0.000404311301 0.343515158371 + C 0.167912255740 0.171310423815 0.327150897446 + C 0.182817663938 -0.013055780080 0.478716850986 + C -0.008183698389 0.171843668562 0.508177136787 + C 0.079543645624 0.069662082075 0.416619663359 + C 0.253525897572 0.247782161793 0.421554033300 + C 0.253337562473 0.079618189126 0.579168970428 + C 0.079771489182 0.243499481138 0.591622804074 + C -0.004339235550 0.002079158435 0.673487406540 + C 0.160878912341 0.138614083262 0.671067719351 + C 0.169164915983 0.005278223068 0.841071479206 + C -0.011384586482 0.164104729901 0.833688263369 + C 0.091187783342 0.080213776144 0.760121281799 + C 0.244604801065 0.248177842387 0.751002598349 + C 0.243420149137 0.078636450737 0.909955514325 + C 0.078414255288 0.269633445098 0.921731036402 + C -0.009924253570 0.345313541550 0.010076171313 + C 0.168285294597 0.502028087799 -0.013357077802 + C 0.151142048983 0.322461756761 0.168999139850 + C -0.004245051558 0.493729478795 0.159023557612 + C 0.074284503492 0.415949313491 0.067171053833 + C 0.253732227561 0.586698483966 0.094573460614 + C 0.252161380407 0.417644586414 0.264602118805 + C 0.080316596859 0.570671684837 0.246790638068 + C 0.006471508552 0.357388395946 0.326707785280 + C 0.162666867656 0.515558648955 0.335759090862 + C 0.170110360979 0.334600339734 0.485297325781 + C 0.000839026907 0.505798530400 0.500738474074 + C 0.078975490236 0.429307687630 0.420143983873 + C 0.241848776212 0.575609234482 0.410315308019 + C 0.251524341336 0.426446144624 0.578959739146 + C 0.071225852723 0.574463140624 0.580370823701 + C 0.008325396394 0.320581659866 0.657885224710 + C 0.152447598337 0.501831023700 0.663524794367 + C 0.158221540708 0.338442951787 0.840211164711 + C -0.000661819535 0.500932125595 0.835020803209 + C 0.070590068788 0.417532239280 0.744565152034 + C 0.265886147596 0.583481305003 0.752753306161 + C 0.252110852612 0.425675857557 0.912180719286 + C 0.071792044060 0.577024438703 0.933726701106 + C -0.001549216776 0.677040474526 0.001723030230 + C 0.146511032747 0.837447099850 0.001396711267 + C 0.163096707160 0.650219496056 0.172323217922 + C 0.005786870106 0.843582060142 0.170476759238 + C 0.097732674816 0.745586299476 0.104790169269 + C 0.245216443009 0.912436042408 0.078889804629 + C 0.257565527418 0.741323221795 0.259383075201 + C 0.096099993344 0.942845305844 0.234561475317 + C 0.001708725656 0.654075832782 0.336924352430 + C 0.153291948731 0.822357387857 0.330080808351 + C 0.155603347747 0.657042412584 0.512152575145 + C 0.001516138551 0.838820066981 0.496939375174 + C 0.062314223287 0.743647657146 0.432272039589 + C 0.262949309013 0.906464877769 0.419767722901 + C 0.249451376416 0.742085641835 0.587515154292 + C 0.088220687009 0.924855585195 0.580334718005 + C 0.010107980330 0.663061701598 0.664298220816 + C 0.156164371791 0.821362435129 0.668450825470 + C 0.166143493344 0.672466724527 0.841140044732 + C -0.020963877239 0.848370783822 0.839090012536 + C 0.087421612715 0.761619486945 0.741492658888 + C 0.244713242531 0.901675283767 0.765980966643 + C 0.252224337941 0.749173840185 0.909716425673 + C 0.088948905662 0.915266920397 0.927104460522 + C 0.323061647536 -0.005724761093 0.010402089360 + C 0.513321937749 0.183984444794 -0.002655527563 + C 0.500355676561 0.006637728385 0.168110453377 + C 0.335451672708 0.159285160399 0.159521120791 + C 0.421775062003 0.087766801414 0.072705432841 + C 0.577350836630 0.240464794433 0.098246729227 + C 0.574861023120 0.077764873986 0.235523643495 + C 0.431613090938 0.265898084641 0.254411728279 + C 0.335594833826 0.005317365094 0.326613741998 + C 0.509216098893 0.164736964240 0.325619063487 + C 0.514563719781 0.014110405873 0.518452142166 + C 0.327570616073 0.166231538849 0.522995318749 + C 0.414711397199 0.099497845615 0.403895964425 + C 0.587570915274 0.239406069444 0.419551458746 + C 0.584002984497 0.085546365365 0.581689084386 + C 0.426341947187 0.265801541100 0.584118988321 + C 0.324736752063 -0.000512865759 0.664738080954 + C 0.497112144891 0.172542790721 0.651967365849 + C 0.493547954069 -0.005150322791 0.827787161442 + C 0.341335022802 0.150464374766 0.822532997786 + C 0.406810320638 0.078613709244 0.728152596389 + C 0.558084561632 0.246016867615 0.759732045528 + C 0.576655647499 0.070165667301 0.917551094794 + C 0.431206255000 0.246296862074 0.911929299712 + C 0.325025192168 0.338751280922 0.002618733204 + C 0.506498250345 0.494277652909 0.004017112117 + C 0.508377974710 0.353252229297 0.170222625868 + C 0.337647278770 0.509624843233 0.170443964250 + C 0.418181718362 0.406334087310 0.087255545989 + C 0.571523118855 0.590285103850 0.077360473956 + C 0.591108860391 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0.424227724216 0.932533852020 0.931755542445 + C 0.658341080813 -0.000924854160 -0.009525633937 + C 0.836714485015 0.162132067332 0.012668497732 + C 0.844459194180 0.007765791086 0.163568205967 + C 0.664504313814 0.166322471693 0.158300626154 + C 0.745129072797 0.084784657232 0.072120355295 + C 0.921427591919 0.241680189765 0.091324678921 + C 0.919593399517 0.087998437130 0.240945428232 + C 0.766180796367 0.235816860135 0.264635294986 + C 0.679043671238 -0.002852263681 0.341730017924 + C 0.836979345874 0.184117042807 0.335531800893 + C 0.842406411978 -0.006051674319 0.498143460265 + C 0.643699919493 0.161970208867 0.499373831482 + C 0.750476619921 0.085087782551 0.422457640890 + C 0.922921683674 0.253305774707 0.410568379792 + C 0.921068918924 0.083096472281 0.565948326626 + C 0.771580238999 0.261432793861 0.593987013351 + C 0.657423868547 0.018254748883 0.670118734741 + C 0.842454940711 0.173352260527 0.668932822827 + C 0.838136204960 -0.002421616931 0.831944752187 + C 0.648279635243 0.172189755779 0.832412279968 + C 0.751747456356 0.084138596874 0.754277908626 + C 0.920201921546 0.245851176757 0.738429536119 + C 0.907824731522 0.091389374993 0.934401690489 + C 0.753874879203 0.253033435925 0.924888059150 + C 0.668944972455 0.334787704828 0.015756945768 + C 0.840057465676 0.507313370444 -0.002084990223 + C 0.832568460582 0.334251123592 0.178029977097 + C 0.671739332870 0.501088284247 0.170310566513 + C 0.745760104506 0.407672713631 0.068113029823 + C 0.917528044349 0.572367570934 0.091382045838 + C 0.913137325509 0.416986932977 0.218788483771 + C 0.746279150589 0.587604822565 0.265411436948 + C 0.657080101536 0.317769251315 0.332998604867 + C 0.825124830582 0.499098220767 0.341905332953 + C 0.827690752648 0.320121526470 0.499513796823 + C 0.650694283352 0.505010214775 0.486689869379 + C 0.759598226579 0.419399804896 0.405287376413 + C 0.936729504476 0.582860046645 0.419359133896 + C 0.921184571515 0.411385632294 0.587434752267 + C 0.757657386667 0.585987242132 0.585718914741 + C 0.665489441612 0.332969933087 0.643753358264 + C 0.845924931077 0.507539376288 0.678231664214 + C 0.821629436484 0.333942014351 0.820007659515 + C 0.670628909477 0.471752946501 0.829324994818 + C 0.756256413765 0.428679173991 0.739972063476 + C 0.928413258120 0.560457564072 0.738389511204 + C 0.915116355210 0.410211235814 0.917296477664 + C 0.754831310915 0.580131122529 0.906781819616 + C 0.683110205373 0.668531279774 -0.015888934133 + C 0.842568370775 0.830143728216 -0.004067555733 + C 0.821178326884 0.672789781302 0.163367762602 + C 0.655427266524 0.840525752906 0.176190162372 + C 0.748051016523 0.749094819228 0.080973266237 + C 0.927443288097 0.907123583667 0.090078320436 + C 0.919698559700 0.750119874926 0.259457347269 + C 0.742825597553 0.899120821133 0.239198080234 + C 0.668400597889 0.673652862210 0.337366359253 + C 0.823783057412 0.828792040739 0.331203514424 + C 0.820984077844 0.664688265412 0.512159238739 + C 0.671737085206 0.831188338979 0.489558374170 + C 0.755966600514 0.742141238753 0.414352239750 + C 0.912620323216 0.913700020466 0.417749206402 + C 0.921713346407 0.751213819912 0.569487093185 + C 0.763822430184 0.934519554577 0.582925999225 + C 0.663005366265 0.656358745313 0.680003327393 + C 0.834971334703 0.835987428782 0.667073242623 + C 0.828013002902 0.653573543898 0.834319313984 + C 0.660592189332 0.826131413707 0.825965469043 + C 0.749639098349 0.748785746966 0.743691326043 + C 0.907709335048 0.921629375241 0.762724479017 + C 0.908931701416 0.743340700010 0.912560102860 + C 0.743124740326 0.923254839712 0.915117507697 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_040_amp0.100/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_040_amp0.100/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_040_amp0.100/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_040_amp0.100/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_040_amp0.100/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_040_amp0.100/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_040_amp0.100/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_040_amp0.100/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..6c3fb9154e2ddc3e0690f2ec54206a2d3d61aeb1 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_040_amp0.100/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier3_wide/frame_040_amp0.100", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier3_wide/frame_040_amp0.100", + "tier": "tier3_wide" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_040_amp0.100/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_040_amp0.100/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..e6f75c63f2e2e597f0072a0cb5f268c524254415 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_040_amp0.100/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier3040' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_040_amp0.100/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_040_amp0.100/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..821e950d09f3bcc7702f821bb125c9d6863d5624 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_040_amp0.100/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier3040' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C -0.009949949231 -0.006210407547 0.001405952781 + C 0.155556941134 0.161660000457 0.012239505965 + C 0.174767069392 -0.004876264069 0.164784522391 + C 0.005722957275 0.160446370116 0.155802868255 + C 0.078371199765 0.082360919215 0.071715568500 + C 0.247341203251 0.229142563275 0.086785967240 + C 0.256694195024 0.087518642579 0.259464190195 + C 0.079205727672 0.259367184584 0.246402559665 + C 0.007316100551 -0.011614651430 0.347997161781 + C 0.169887037624 0.177989249484 0.337764862516 + C 0.156535330714 -0.003422347125 0.509033065724 + C 0.008053482917 0.176988005605 0.494607712713 + C 0.082258700095 0.076465857502 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0.842804531705 0.177382861661 + C 0.748529900911 0.753199046392 0.097700658491 + C 0.921011057384 0.918620694614 0.082129558274 + C 0.924213684663 0.747938673348 0.254351252816 + C 0.756160835496 0.910940707472 0.247805041415 + C 0.668961306822 0.672399227344 0.350283214552 + C 0.823598467202 0.848221829791 0.312823984553 + C 0.821655601283 0.679206550241 0.502028690782 + C 0.664918311797 0.835673034907 0.503305980994 + C 0.753584444902 0.756660142350 0.399541944328 + C 0.936547974543 0.919712537051 0.412438169558 + C 0.909304062234 0.766988602802 0.582365919333 + C 0.752887438134 0.921585113094 0.597935346395 + C 0.655961554963 0.687024522722 0.660027908377 + C 0.827323158462 0.859206060097 0.667719886689 + C 0.835651221808 0.678859625473 0.832503501988 + C 0.656885273238 0.824932654279 0.833397506474 + C 0.733574656986 0.737799155011 0.742950566202 + C 0.902196267031 0.935231524679 0.745219986309 + C 0.918299439804 0.744010522658 0.919779613532 + C 0.757365984996 0.918051747026 0.915572230381 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_041_amp0.120/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_041_amp0.120/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_041_amp0.120/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_041_amp0.120/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_041_amp0.120/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_041_amp0.120/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_041_amp0.120/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_041_amp0.120/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..9d3bcd788e1fbb43da27bc1308e8eddb02561fff --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_041_amp0.120/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier3_wide/frame_041_amp0.120", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier3_wide/frame_041_amp0.120", + "tier": "tier3_wide" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_041_amp0.120/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_041_amp0.120/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..d6e2ab3e4d248258c4711b24955c5e3056138ff0 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_041_amp0.120/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier3041' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_041_amp0.120/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_041_amp0.120/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..717d9a7c5932129fb34a6ea615b4ea53a6818b9f --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_041_amp0.120/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier3041' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.007394739494 0.009013707128 -0.017715852099 + C 0.147972876122 0.169902774716 0.006207807227 + C 0.154344465570 -0.000395221104 0.165164179239 + C -0.001455442623 0.155606088265 0.181301363640 + C 0.069079347148 0.070261936946 0.094880985070 + C 0.241531685309 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0.664237379255 + C 0.823182129182 0.802101434168 0.674467337842 + C 0.822306684024 0.673974453952 0.835968717755 + C 0.668403713037 0.841529253556 0.830197645671 + C 0.740071428850 0.757185610666 0.733001687093 + C 0.894133781215 0.922058717399 0.767266042272 + C 0.924444135476 0.750308236840 0.911120195239 + C 0.757978108268 0.926761452150 0.899044907080 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_042_amp0.120/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_042_amp0.120/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_042_amp0.120/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_042_amp0.120/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_042_amp0.120/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..a5c45a3c10faa8a631540f9185ede3daccb7df85 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_042_amp0.120/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier3_wide/frame_042_amp0.120", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier3_wide/frame_042_amp0.120", + "tier": "tier3_wide" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_042_amp0.120/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_042_amp0.120/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..be79e147396a8e01245e06657e6c02afc64cdb8d --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_042_amp0.120/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier3042' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_042_amp0.120/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_042_amp0.120/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..ed81023809cb73e07db5d41dca4aebdab8629d1f --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_042_amp0.120/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier3042' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C -0.011330255109 0.014348124174 0.005258626293 + C 0.161721456207 0.148262977714 0.024621863131 + C 0.159645810806 0.011337505896 0.169443874414 + C 0.004426593318 0.174733397692 0.160537526366 + C 0.099943231116 0.075332396402 0.091662245278 + C 0.253107642799 0.234822937925 0.080219382052 + C 0.272698859707 0.112270037744 0.260421028298 + C 0.101312800533 0.257717703798 0.242873793631 + C 0.005087282592 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0.829654692428 + C 0.741413804154 0.745163215588 0.748612592115 + C 0.916489109121 0.911281062312 0.745762758808 + C 0.907429370646 0.750713129755 0.925101577316 + C 0.755029792039 0.924288944223 0.909066913896 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_043_amp0.120/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_043_amp0.120/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_043_amp0.120/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_043_amp0.120/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_043_amp0.120/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_043_amp0.120/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_043_amp0.120/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_043_amp0.120/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..0dd2aa94599c6ac936dbd3214f3e67654de42d48 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_043_amp0.120/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier3_wide/frame_043_amp0.120", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier3_wide/frame_043_amp0.120", + "tier": "tier3_wide" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_043_amp0.120/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_043_amp0.120/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..1b6ede8648f88f73d1b14c756e6ca6d10973ce71 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_043_amp0.120/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier3043' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_043_amp0.120/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_043_amp0.120/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..aa09a87d369d47135d85d262f165eb9b199768a2 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_043_amp0.120/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier3043' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C -0.010388785037 -0.005225750495 0.002802618338 + C 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0.745219366710 0.403815804117 + C 0.939465692578 0.907704994962 0.400964527605 + C 0.920800547043 0.765332926699 0.583727878431 + C 0.756001752491 0.894522742511 0.575058807663 + C 0.683897659955 0.662052696925 0.673756059899 + C 0.829899873679 0.827392521423 0.658912861531 + C 0.834170846538 0.665049438999 0.843892028562 + C 0.645974217306 0.838463003865 0.827314870214 + C 0.755930322266 0.742354767667 0.759274835537 + C 0.936608258833 0.930878631628 0.742486403866 + C 0.918663227823 0.750507843345 0.912354162354 + C 0.745789222279 0.925016449118 0.914165553232 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_044_amp0.120/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_044_amp0.120/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_044_amp0.120/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_044_amp0.120/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_044_amp0.120/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..b75825bb4f00fb4cc1ba1f657f44a6265634af03 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_044_amp0.120/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier3_wide/frame_044_amp0.120", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier3_wide/frame_044_amp0.120", + "tier": "tier3_wide" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_044_amp0.120/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_044_amp0.120/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..e1d5ecb7f7adbc7052244c8ba4a2ad86766ebba2 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_044_amp0.120/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier3044' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_044_amp0.120/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_044_amp0.120/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..204919a5946ca7919b4a88c41be5b085fe312abb --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_044_amp0.120/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier3044' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C -0.002689250754 -0.008724307619 0.006758991604 + C 0.178638570687 0.150391289860 0.001605298985 + C 0.171778507827 0.003904173058 0.167343370288 + C 0.023095040236 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0.920386861449 0.739530833772 0.573506488337 + C 0.745922877933 0.920127289352 0.586395207640 + C 0.643982976050 0.658850853695 0.667150647585 + C 0.831887812026 0.855676706931 0.675774674162 + C 0.844848076856 0.675307570693 0.840015620261 + C 0.676852542344 0.821311660864 0.840350569332 + C 0.754908976475 0.747352587022 0.746255833080 + C 0.905818549426 0.901928720422 0.763101438114 + C 0.919295347950 0.742641090653 0.904772787788 + C 0.749963581736 0.925889874869 0.917581081295 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_045_amp0.120/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_045_amp0.120/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_045_amp0.120/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_045_amp0.120/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_045_amp0.120/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..cf74cef3c06406c5a3f96fe4035f970d8db1a811 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_045_amp0.120/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier3_wide/frame_045_amp0.120", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier3_wide/frame_045_amp0.120", + "tier": "tier3_wide" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_045_amp0.120/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_045_amp0.120/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..97823fc34e7a1f36cadbfaf35ab057ffe1d8e43e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_045_amp0.120/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier3045' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_045_amp0.120/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_045_amp0.120/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..27bf581b078a06a4a09cd1a3eda9663f9f24c0f1 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_045_amp0.120/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier3045' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C -0.017821735647 -0.004458724920 0.010734985831 + C 0.164291767542 0.175774595739 0.012886389060 + C 0.160358774915 0.006035270693 0.157692987320 + C -0.012250151536 0.181231485620 0.175510291351 + C 0.085328962700 0.076802954244 0.067416035306 + C 0.234375755763 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0.671380126269 0.676417107577 + C 0.817589126394 0.821000602096 0.660878261073 + C 0.824852082356 0.687494954835 0.829246373661 + C 0.661572482913 0.838451541619 0.833561570615 + C 0.755734119817 0.746533313259 0.757009531857 + C 0.905801952735 0.914534831282 0.736381503029 + C 0.919670727548 0.749193698672 0.917789556194 + C 0.752621945910 0.930092868315 0.906305901454 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_046_amp0.120/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_046_amp0.120/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_046_amp0.120/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_046_amp0.120/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_046_amp0.120/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_046_amp0.120/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_046_amp0.120/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_046_amp0.120/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..0b55a6417e717bbf31e3a33a23ef683aba0d32ba --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_046_amp0.120/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier3_wide/frame_046_amp0.120", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier3_wide/frame_046_amp0.120", + "tier": "tier3_wide" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_046_amp0.120/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_046_amp0.120/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..65af127ae11cef68b19af5ac6054d775f33b3ed7 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_046_amp0.120/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier3046' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_046_amp0.120/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_046_amp0.120/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..909db05c18289aeaa1590fac652fdb26cccfbb0e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_046_amp0.120/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier3046' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 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0.848990128441 0.344150533882 + C 0.844202294211 0.684285091093 0.499558204912 + C 0.664614981437 0.837597220957 0.500450056104 + C 0.722149413251 0.764748864978 0.408990027921 + C 0.909663478508 0.917590507967 0.406964949935 + C 0.917693804922 0.771976048096 0.614035601104 + C 0.751125770583 0.937186499507 0.570613492266 + C 0.671027119900 0.673669746314 0.662320576135 + C 0.860948226188 0.812857473583 0.662880142620 + C 0.825136567563 0.660165492292 0.830662089852 + C 0.664073130119 0.849147213755 0.853208515869 + C 0.756590965880 0.761403896655 0.736987080663 + C 0.922320701196 0.929090955697 0.736415575384 + C 0.916239498387 0.752302537540 0.916398928838 + C 0.763536632085 0.913056015154 0.938997751892 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_047_amp0.120/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_047_amp0.120/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_047_amp0.120/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_047_amp0.120/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_047_amp0.120/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_047_amp0.120/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_047_amp0.120/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_047_amp0.120/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..d5188b5239aae2ecb74f20609e5e66afbea7226b --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_047_amp0.120/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier3_wide/frame_047_amp0.120", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier3_wide/frame_047_amp0.120", + "tier": "tier3_wide" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_047_amp0.120/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_047_amp0.120/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..c7f0531d1dee71e383bb74f06a2ab3a8d867e1a0 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_047_amp0.120/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier3047' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_047_amp0.120/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_047_amp0.120/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..fa8e268d1caaa9b95d1c4af2cd15f0efdebc67ba --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_047_amp0.120/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier3047' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C -0.010799929042 -0.010748459029 -0.001070421833 + C 0.158952281940 0.190991691576 -0.008006139169 + C 0.155197248448 -0.008120489296 0.163891010914 + C -0.024178100561 0.156240547997 0.157060274477 + C 0.107579745734 0.091697995867 0.063620298122 + C 0.241257606966 0.245695697800 0.087464599405 + C 0.254145550108 0.082233026180 0.216160368198 + C 0.067702414921 0.254414906092 0.250332868169 + C -0.002926828587 0.002115342021 0.309756269006 + C 0.164641874505 0.169838187539 0.346405163709 + C 0.162516445749 0.000883207889 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0.918655143123 0.773819884761 0.902144213228 + C 0.760177714800 0.935490953902 0.931437021552 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_048_amp0.120/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_048_amp0.120/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_048_amp0.120/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_048_amp0.120/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_048_amp0.120/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_048_amp0.120/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_048_amp0.120/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_048_amp0.120/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..eff48ed866b243c93683bc9ca6ec506232ef4dca --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_048_amp0.120/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier3_wide/frame_048_amp0.120", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier3_wide/frame_048_amp0.120", + "tier": "tier3_wide" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_048_amp0.120/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_048_amp0.120/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..0cbf8967b9d4083ad0df62a335ddbeef0b75a70b --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_048_amp0.120/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier3048' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_048_amp0.120/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_048_amp0.120/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..f1c45234c9eb8f0d650a002eae37b3bf97a890a1 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_048_amp0.120/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier3048' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.003601630592 0.008751964296 -0.008668829149 + C 0.153357113544 0.162172538368 -0.003307783233 + C 0.140610739474 -0.004901269670 0.150348396480 + C -0.008027156517 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0.740465850387 0.577422336940 + C 0.763626363787 0.920194756211 0.590699926754 + C 0.670756594403 0.661365944530 0.659642382198 + C 0.855133741005 0.843815170755 0.675202251849 + C 0.830936014418 0.666265444037 0.833945182408 + C 0.679340543710 0.827872224292 0.835748119036 + C 0.763174850846 0.749310023016 0.737145869850 + C 0.902583436638 0.915602741771 0.749653539752 + C 0.908431055638 0.761897178379 0.904175351351 + C 0.754520193152 0.931153701356 0.898916967968 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_049_amp0.120/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_049_amp0.120/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_049_amp0.120/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_049_amp0.120/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_049_amp0.120/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_049_amp0.120/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_049_amp0.120/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_049_amp0.120/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..d7e63563039a39a0621f12ece0736969dbeea49f --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_049_amp0.120/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier3_wide/frame_049_amp0.120", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier3_wide/frame_049_amp0.120", + "tier": "tier3_wide" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_049_amp0.120/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_049_amp0.120/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..2b0d2daeab952b3f7f64c3e8d582db311a3c6497 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_049_amp0.120/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier3049' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_049_amp0.120/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_049_amp0.120/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..986f721b376d704f507289c42afc297730e782c3 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_049_amp0.120/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier3049' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 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0.731629652294 0.907264409530 0.251647181926 + C 0.676009419674 0.670538279467 0.335226043682 + C 0.843079436063 0.832706816049 0.338992720395 + C 0.842008307577 0.679087715397 0.501845049465 + C 0.660160851205 0.847196820928 0.493465102396 + C 0.761164288073 0.745428614825 0.412396294095 + C 0.922368556070 0.916490832075 0.414966670315 + C 0.925549697076 0.741184278172 0.582828873486 + C 0.752196006199 0.914647169621 0.586114450998 + C 0.654048593451 0.659717473209 0.668311695691 + C 0.833599531432 0.813675596566 0.691920074294 + C 0.825234889016 0.662887193648 0.860945490983 + C 0.644396654142 0.818226909928 0.838528287160 + C 0.757637651463 0.728844764685 0.747199442602 + C 0.923276027010 0.922400034828 0.758832054309 + C 0.934380857167 0.743503348910 0.924851991264 + C 0.747049621355 0.919822552430 0.920586774506 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_050_amp0.120/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_050_amp0.120/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_050_amp0.120/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_050_amp0.120/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_050_amp0.120/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_050_amp0.120/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_050_amp0.120/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_050_amp0.120/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..1df5f6ef9eca6f5a57c6c8d5d8f022dabfd6cf15 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_050_amp0.120/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier3_wide/frame_050_amp0.120", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier3_wide/frame_050_amp0.120", + "tier": "tier3_wide" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_050_amp0.120/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_050_amp0.120/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..491d19c6661edb328fd93f6a18460e1f725fc142 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_050_amp0.120/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier3050' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_050_amp0.120/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_050_amp0.120/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..2de9a283f0c025a56fbb04891d4d79b1a343f15a --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_050_amp0.120/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier3050' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.010311640194 0.002707214914 0.002741323749 + C 0.181132648397 0.168131544100 -0.014695329305 + C 0.152174580027 0.009217759062 0.170585537325 + C 0.005465225436 0.138734924077 0.156005935116 + C 0.085430607786 0.082984521688 0.063926609384 + C 0.259380090522 0.241805980657 0.093550898874 + C 0.241083868877 0.078060866210 0.262388413526 + C 0.090240399027 0.233034567082 0.254816639904 + C -0.012199890030 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0.852308946071 0.823346626079 + C 0.718278066089 0.729187259809 0.769929023655 + C 0.944096979750 0.928619876632 0.757039895746 + C 0.933795657047 0.740143618277 0.913427716579 + C 0.750741258012 0.907817067546 0.929520485130 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_051_amp0.120/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_051_amp0.120/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_051_amp0.120/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_051_amp0.120/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_051_amp0.120/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_051_amp0.120/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_051_amp0.120/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_051_amp0.120/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..cab39b0a4a827fcddbf321dbce24d081fa9ef408 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_051_amp0.120/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier3_wide/frame_051_amp0.120", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier3_wide/frame_051_amp0.120", + "tier": "tier3_wide" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_051_amp0.120/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_051_amp0.120/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..70650bece5bb60138e97f88f2c80344816f1583c --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_051_amp0.120/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier3051' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_051_amp0.120/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_051_amp0.120/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..9e1c213ee210d5c808c01c704ef084ad3035c210 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_051_amp0.120/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier3051' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.005909027073 -0.005999750855 -0.010548402255 + C 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0.751584307484 0.749088665496 0.415464808739 + C 0.948313602681 0.927088255612 0.430983497978 + C 0.914684333667 0.761569845770 0.598298035671 + C 0.754270301300 0.916179462582 0.571461668597 + C 0.657477993747 0.679390596211 0.646714518869 + C 0.850328155305 0.838644559622 0.674073357399 + C 0.835770386709 0.668002566205 0.825452052979 + C 0.654131788054 0.830514869286 0.824774539241 + C 0.738388113876 0.752910691737 0.743262420244 + C 0.918494465554 0.928321782405 0.766085288660 + C 0.913012855264 0.749212533068 0.916914441259 + C 0.737159357825 0.926950685858 0.922444086318 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_052_amp0.120/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_052_amp0.120/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_052_amp0.120/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_052_amp0.120/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_052_amp0.120/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..2262fca684c385c28969fb260dd1262a0ea77d2c --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_052_amp0.120/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier3_wide/frame_052_amp0.120", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier3_wide/frame_052_amp0.120", + "tier": "tier3_wide" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_052_amp0.120/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_052_amp0.120/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..307ae870094ffd8722bfad7dbbde87f13fbbbe05 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_052_amp0.120/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier3052' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_052_amp0.120/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_052_amp0.120/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..b5a7c0d52d0fae072d1ad4ac42a913ec07043cb7 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_052_amp0.120/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier3052' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.014570094152 0.009658898571 0.003602778327 + C 0.170384444726 0.186434311690 -0.007248222649 + C 0.172803670083 0.003114904306 0.172933925782 + C 0.000273606972 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0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_053_amp0.120/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_053_amp0.120/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_053_amp0.120/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_053_amp0.120/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_053_amp0.120/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..c20adb96e17d85b52c376b4062c83fdc19484370 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_053_amp0.120/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier3_wide/frame_053_amp0.120", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier3_wide/frame_053_amp0.120", + "tier": "tier3_wide" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_053_amp0.120/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_053_amp0.120/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..ea0117eb3ab7581b0327f40a39b0c5c1c8ccdbbb --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_053_amp0.120/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier3053' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_053_amp0.120/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_053_amp0.120/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..e88950703e45ff2dbe7695ca194eaad21f2ab0c0 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_053_amp0.120/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier3053' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 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b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_054_amp0.120/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_054_amp0.120/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_054_amp0.120/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_054_amp0.120/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_054_amp0.120/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_054_amp0.120/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_054_amp0.120/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..ff5aceff33bbffb57e05d33e5a7f3d583a42e874 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_054_amp0.120/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier3_wide/frame_054_amp0.120", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier3_wide/frame_054_amp0.120", + "tier": "tier3_wide" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_054_amp0.120/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_054_amp0.120/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..77294dc9f9593a2394573fb20329dcda54c1081c --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_054_amp0.120/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier3054' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_054_amp0.120/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_054_amp0.120/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..0474f41d925d81200132cf11ead49d414497807c --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_054_amp0.120/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier3054' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.012605742703 0.003520683716 0.020085788278 + C 0.157298825726 0.157980625292 0.001665711279 + C 0.191255027181 -0.018273746403 0.156383261727 + C 0.003600572940 0.175070744661 0.171832269286 + C 0.080349351126 0.069849552345 0.082328066486 + C 0.250040055785 0.258991876061 0.078580569550 + C 0.240225987737 0.091621696559 0.255913940165 + C 0.090292792394 0.254193526380 0.246457596979 + C 0.009918062849 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0.586633248940 0.932941201563 + C 0.669684205426 0.668254275885 0.006080480057 + C 0.825231092669 0.818123290495 0.009430543916 + C 0.841592748702 0.661173925041 0.159634188617 + C 0.657834285309 0.837549833645 0.194237864440 + C 0.769881455624 0.737826712844 0.101869706357 + C 0.921943808107 0.925389153316 0.080758828601 + C 0.912094752367 0.741612686738 0.243422894041 + C 0.742159479922 0.920822132947 0.242821357849 + C 0.678341404650 0.668970834366 0.335612567343 + C 0.830269769747 0.835303806322 0.346163141972 + C 0.823382003442 0.694549010666 0.484672256967 + C 0.669332554282 0.835915601798 0.504093912252 + C 0.722164846518 0.735949342466 0.427840338687 + C 0.917721376106 0.904450155371 0.426832201501 + C 0.923244269260 0.758243059702 0.585283533315 + C 0.739235527964 0.917888909241 0.569144640156 + C 0.666574443104 0.646215683626 0.679062445235 + C 0.838512017619 0.852772786607 0.668915025013 + C 0.848558405544 0.630927859554 0.835294178393 + C 0.676449655246 0.844509306378 0.835625550853 + C 0.765533275632 0.741326370539 0.752398669460 + C 0.904605270812 0.910056297871 0.751598237120 + C 0.928781879740 0.751723788336 0.912115710264 + C 0.755994962459 0.928305631181 0.910001340914 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_055_amp0.120/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_055_amp0.120/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_055_amp0.120/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_055_amp0.120/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_055_amp0.120/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_055_amp0.120/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_055_amp0.120/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_055_amp0.120/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..798c0bf64a5a5b246f212bc412c54bee08b7a380 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_055_amp0.120/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier3_wide/frame_055_amp0.120", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier3_wide/frame_055_amp0.120", + "tier": "tier3_wide" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_055_amp0.120/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_055_amp0.120/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..e2ab9a32edcd317cec1999b9fba8ff1f4f5b515f --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_055_amp0.120/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier3055' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_055_amp0.120/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_055_amp0.120/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..18403f38f972233b541d0b592dc81fdf52d3af9e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_055_amp0.120/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier3055' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C -0.011842379307 -0.007702354621 0.007883165759 + C 0.158666232815 0.174812456329 0.009773832442 + C 0.160187424850 -0.007683062447 0.167816843312 + C 0.022354192786 0.168883118512 0.149457477886 + C 0.093979794192 0.098042057317 0.072456942741 + C 0.257437771711 0.256824072436 0.088145762931 + C 0.247134804348 0.080285252728 0.244813366810 + C 0.062855971054 0.223348791282 0.260895722952 + C 0.001078668235 0.013003773145 0.324213390607 + C 0.145146529755 0.190435417765 0.339180726632 + C 0.168835210060 0.004890319922 0.501662076950 + C -0.004750943035 0.147353551791 0.514987423265 + C 0.077519381768 0.077338652571 0.439382753317 + C 0.232549319492 0.243828561371 0.404030704012 + C 0.263255190535 0.078891975436 0.591756868026 + C 0.074308991750 0.240519502358 0.592222830812 + C -0.009261676009 0.019262945614 0.664811396757 + C 0.156489699688 0.161462650348 0.664155819035 + C 0.151067513106 0.013220310067 0.848114933586 + C -0.010608299979 0.179686560017 0.817784783125 + C 0.107768402160 0.095214872260 0.765968715360 + C 0.249995626144 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0.658173966628 0.331021940062 0.646584255149 + C 0.822057633987 0.510516844552 0.667718346212 + C 0.840366888190 0.332473229086 0.846917419130 + C 0.663796363775 0.509715011607 0.823746876736 + C 0.743550847429 0.410857523295 0.770576518964 + C 0.909113870342 0.604660332920 0.750216717926 + C 0.915018915145 0.415480854702 0.912746178564 + C 0.744279868993 0.576236085750 0.904914172183 + C 0.662376913925 0.678338550782 -0.000977249735 + C 0.812072257884 0.836842927291 -0.002594299532 + C 0.834294731740 0.659828268543 0.176329246744 + C 0.673913867479 0.830240220855 0.170173101501 + C 0.734097488545 0.746131503784 0.090215614032 + C 0.911011495618 0.925486656712 0.091626814857 + C 0.926494292921 0.764436695685 0.248005322081 + C 0.752868438888 0.912682888051 0.263466824220 + C 0.683761921182 0.690439262095 0.334684156499 + C 0.836037292340 0.839230455786 0.354232134126 + C 0.820798324754 0.662867616769 0.500386438897 + C 0.654778028182 0.820320618858 0.509040962437 + C 0.748739560362 0.746146427480 0.415555216189 + C 0.917822835600 0.909081316727 0.429200635600 + C 0.892091737215 0.744412173952 0.585246023144 + C 0.743858299640 0.927900790563 0.593082196380 + C 0.666192331804 0.659665281855 0.682028537444 + C 0.852610524730 0.832337735165 0.658307774853 + C 0.838759323400 0.662087294027 0.803781640424 + C 0.656645590852 0.829834728086 0.834889757501 + C 0.765570501640 0.756485847876 0.775679505792 + C 0.933901674597 0.905355614311 0.751908825087 + C 0.908453943726 0.753022512794 0.920150226572 + C 0.753037860035 0.912805398936 0.933383883706 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_056_amp0.120/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_056_amp0.120/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_056_amp0.120/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_056_amp0.120/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_056_amp0.120/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..68e7deda820d8145062013071518d9813dcb9fe9 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_056_amp0.120/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier3_wide/frame_056_amp0.120", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier3_wide/frame_056_amp0.120", + "tier": "tier3_wide" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_056_amp0.120/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_056_amp0.120/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..70211d88d59e5b9b6ffb5d6208042e77fb24ae5c --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_056_amp0.120/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier3056' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_056_amp0.120/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_056_amp0.120/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..1a73c9339b3e0ba9c925d8de29fd36fa1644a0b7 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_056_amp0.120/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier3056' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C -0.019146420455 0.021190257304 0.006399400875 + C 0.163533649154 0.170231910136 0.008029720894 + C 0.158229496357 -0.002088256944 0.166445654805 + C 0.014608190008 0.147345489770 0.164535692187 + C 0.079577393210 0.085825867716 0.078090656614 + C 0.248729562291 0.252671711283 0.075589463344 + C 0.231507506713 0.090307206450 0.246785750470 + C 0.083951032537 0.262833992021 0.252621888986 + C 0.007677433023 -0.013187044859 0.321146558001 + C 0.155030184680 0.183106846652 0.330575344697 + C 0.174673188449 -0.000480597687 0.509936856820 + C 0.015775440500 0.163026704170 0.497650173159 + C 0.070536915824 0.099453705441 0.402684564753 + C 0.258381476722 0.245613345406 0.417211737630 + C 0.249128372946 0.079679551159 0.593172681152 + C 0.087204544309 0.259083425412 0.575895435020 + C -0.001102940685 0.011486162000 0.659025031816 + C 0.180267871732 0.187667805191 0.691519516768 + C 0.182473426201 -0.014328148783 0.819010375660 + C 0.006381456800 0.191612191027 0.837947971081 + C 0.087582029600 0.066851810482 0.731454199138 + C 0.232544573323 0.247268859179 0.740574808246 + C 0.238648812395 0.092104177169 0.915659137772 + C 0.107647545416 0.244274015650 0.917499016692 + C 0.013232139300 0.325234311396 -0.004062748620 + C 0.164130497158 0.490005713261 -0.008988485598 + C 0.160641307403 0.353743033691 0.184066502608 + C 0.002701226171 0.505603774374 0.146698143096 + C 0.119879684248 0.433211882556 0.099332683848 + C 0.235154190185 0.596861126927 0.073070145908 + C 0.257169975999 0.410226944444 0.244131937598 + C 0.077039673461 0.580481787599 0.260550501847 + C -0.001464199240 0.330137268581 0.326511956479 + C 0.161076274323 0.504649577890 0.334891768697 + C 0.152775559102 0.330508217224 0.504721534798 + C -0.010335769253 0.520057383359 0.484985106838 + C 0.094568483339 0.411133159582 0.439641561692 + C 0.259930940390 0.592386954199 0.407699199869 + C 0.255020268400 0.431351485637 0.578588349876 + C 0.086702251604 0.584732013566 0.573613164144 + C 0.017409097337 0.324140641665 0.678838653835 + C 0.162483924721 0.494096923426 0.678080174641 + C 0.172389840222 0.335374717185 0.832117880434 + C -0.017647310482 0.489766360130 0.841819951007 + C 0.088190736516 0.438415778347 0.749021470078 + C 0.239876097835 0.582623923099 0.740862275344 + C 0.240117197992 0.410452171594 0.915124337244 + C 0.088089116502 0.602848899114 0.909839965124 + C 0.008827563202 0.681011887006 0.003922026191 + C 0.167359767908 0.837025716792 -0.018204914721 + C 0.198350201273 0.663729383223 0.170249845014 + C -0.027610155162 0.860722017720 0.159118544320 + C 0.092311406222 0.735763439830 0.084619585797 + C 0.251543847319 0.920740818628 0.102098551246 + C 0.256085068008 0.763194687965 0.252332097858 + C 0.081534149228 0.916907538149 0.245772734111 + C 0.005073009683 0.692447566294 0.342676946707 + C 0.153096261282 0.827272950292 0.347463904840 + C 0.167146541347 0.664489121043 0.509210084200 + C -0.012054283648 0.835141408165 0.491306137762 + C 0.085363116029 0.760970122779 0.388599621739 + C 0.245286366494 0.915592136948 0.409299749616 + C 0.256926155420 0.760241249029 0.581648803338 + C 0.093980018734 0.910554101464 0.573421940883 + C 0.014633130553 0.646161408591 0.673620431627 + C 0.178521817414 0.828355165746 0.673111284925 + C 0.154357269434 0.659478049139 0.830446462801 + C -0.009856264821 0.827769726413 0.845654068929 + C 0.074402086271 0.754598922510 0.774096432260 + C 0.250801349818 0.908656770113 0.744358659640 + C 0.245287173527 0.726772293047 0.921641827084 + C 0.103225339815 0.925441203494 0.920210283493 + C 0.327253150383 -0.001982318218 -0.006831024986 + C 0.508087204420 0.173274196737 -0.012014579133 + C 0.484066567795 0.020905074160 0.169602735205 + C 0.361278519407 0.166706182994 0.162898223633 + C 0.412321717574 0.087218682162 0.079015082834 + C 0.596147605503 0.245285898342 0.065403183308 + C 0.593717978884 0.086995423458 0.245106384826 + C 0.424635000971 0.238332423045 0.258469581526 + C 0.335583726818 0.020426938930 0.344878736380 + C 0.492789516067 0.168883504863 0.328454226030 + C 0.519620776064 -0.002522735267 0.497741054359 + C 0.351905346918 0.172645669274 0.500789539334 + C 0.409642606501 0.078252784965 0.414764709907 + C 0.593967140036 0.246982795505 0.406420788583 + C 0.579742754290 0.084593652054 0.593379738169 + C 0.417163346722 0.252873227313 0.584662366719 + C 0.325499816312 0.005194291208 0.667272986646 + C 0.498477872977 0.173708516576 0.669138448287 + C 0.500658207987 0.008273138330 0.839781600883 + C 0.344748805079 0.157696833967 0.847654542605 + C 0.414557870265 0.106699083812 0.753999742847 + C 0.582433121447 0.244982911657 0.748602844468 + C 0.586925278798 0.083585960896 0.922118602873 + C 0.428569669873 0.239651961260 0.910326514237 + C 0.355232685182 0.328669052255 -0.001581324759 + C 0.493107426219 0.506092611466 0.030942534885 + C 0.501367778457 0.329463276311 0.176227675473 + C 0.338285004444 0.490832750942 0.161306550189 + C 0.415565455098 0.439959347483 0.068148555754 + C 0.581720814023 0.604030426603 0.093473655012 + C 0.560364550741 0.421779947500 0.239113545152 + C 0.406457103892 0.590494602707 0.262555529047 + C 0.337703364985 0.341600998635 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0.583790343042 0.915241260311 0.092259386652 + C 0.569302886275 0.753474792692 0.231557774322 + C 0.417435515458 0.924153630818 0.242650305647 + C 0.335849272561 0.674607314857 0.346045123995 + C 0.517639932200 0.848440473845 0.322775784299 + C 0.516078040718 0.646918356987 0.500835367225 + C 0.339613568854 0.834334303047 0.497649241154 + C 0.442210423759 0.725666446141 0.429095900863 + C 0.589690371895 0.913009636268 0.401343073205 + C 0.582608115183 0.754804804083 0.596180486420 + C 0.410351475740 0.909556487489 0.596076291083 + C 0.330745616552 0.644848899331 0.677746021570 + C 0.496950538309 0.832181042616 0.688525988703 + C 0.506839701663 0.658855594785 0.825373097820 + C 0.343130033412 0.819061409350 0.836784916176 + C 0.420833712314 0.778671365801 0.754017054141 + C 0.555552108751 0.915215057424 0.764508213057 + C 0.580970941397 0.726321298025 0.921316406270 + C 0.429219489083 0.896097606910 0.905155310737 + C 0.664697361574 0.004563316818 0.011218442077 + C 0.834581669709 0.189411110352 -0.020909238177 + C 0.829731174784 0.003068998878 0.176770440972 + C 0.663673495353 0.179718307860 0.175550349680 + C 0.754834119366 0.088591726205 0.089137840806 + C 0.934159092286 0.250843384519 0.073896281452 + C 0.902439375561 0.095048514518 0.264415140615 + C 0.746042839002 0.244626404311 0.242555998720 + C 0.660016603657 -0.006540006116 0.338690959302 + C 0.829514911036 0.154030713179 0.324007032637 + C 0.836295302731 0.007792514833 0.483442690174 + C 0.663612960478 0.155026665513 0.493167855169 + C 0.740586905670 0.072494810582 0.426891226545 + C 0.918349883786 0.257692936076 0.423743070585 + C 0.901413485252 0.082198509306 0.593690100105 + C 0.731205753776 0.254890403671 0.587885159063 + C 0.647514574027 -0.012434213680 0.683430851948 + C 0.845646187431 0.145038649776 0.656069472317 + C 0.846972116725 0.002737994969 0.825795366333 + C 0.659946007787 0.177266167673 0.831651840247 + C 0.768527029311 0.057153664922 0.761082642555 + C 0.913228314252 0.240875567325 0.760878811889 + C 0.910340314172 0.071887070900 0.924477342718 + C 0.756814663018 0.238003300219 0.928892735199 + C 0.649907239206 0.323909860872 -0.002966951088 + C 0.847371529240 0.524601118000 -0.002713390215 + C 0.832276668244 0.352989235966 0.176278375050 + C 0.666235639908 0.479794791356 0.169208014739 + C 0.755130702910 0.429701523718 0.084783193120 + C 0.920358582187 0.582357518284 0.086268613464 + C 0.925997994591 0.417186126269 0.277619602363 + C 0.738756957955 0.584897000349 0.254888627207 + C 0.669296505329 0.331251350056 0.319908810734 + C 0.844337285247 0.509710046554 0.347432300010 + C 0.828497009195 0.332903243199 0.504194326067 + C 0.660168999978 0.490628977703 0.496206121834 + C 0.785938466949 0.409090480187 0.402786228497 + C 0.917876640475 0.607263668407 0.402775999613 + C 0.891054407546 0.415660860109 0.588273060350 + C 0.744945626767 0.567451221837 0.566600938001 + C 0.673534395445 0.354244033649 0.663708124222 + C 0.824665564609 0.501861412602 0.667729052600 + C 0.815790109351 0.334947637628 0.827207298426 + C 0.687059988757 0.511078549752 0.833345877746 + C 0.743546932705 0.430817886854 0.756168792960 + C 0.926605893538 0.581392907931 0.742696920035 + C 0.907161229006 0.410728322154 0.909246345193 + C 0.759387492239 0.592131187557 0.926903549214 + C 0.670419239349 0.631607924728 -0.008968627886 + C 0.830034945137 0.844160864528 0.001350137114 + C 0.837604808424 0.649141102565 0.168032989492 + C 0.667740568599 0.829387826747 0.169380984850 + C 0.744474058963 0.778249817109 0.075303310955 + C 0.924277031017 0.899749511551 0.080039446478 + C 0.894923259784 0.738638187711 0.272163698183 + C 0.748060227193 0.921529608421 0.231262558272 + C 0.662721659282 0.677421681501 0.323903397697 + C 0.841736358136 0.824191164035 0.322655170936 + C 0.823851088519 0.672234103407 0.490088676961 + C 0.681096523623 0.845396254767 0.511456781072 + C 0.764256608160 0.759608862687 0.417249803547 + C 0.913811099994 0.907542018216 0.410680650553 + C 0.924607543182 0.747031944120 0.588922469310 + C 0.740894988041 0.892875066760 0.600624073240 + C 0.666722747446 0.666908643325 0.670040660800 + C 0.839976873482 0.824479059043 0.661616710659 + C 0.836185296534 0.668930554107 0.833953865954 + C 0.684771183704 0.835860626629 0.835075787899 + C 0.752029830398 0.747685038054 0.732851791247 + C 0.925613133097 0.898544518942 0.745843106703 + C 0.920273573468 0.751565177212 0.931462486056 + C 0.757552759005 0.920048799628 0.932642696694 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_057_amp0.120/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_057_amp0.120/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_057_amp0.120/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_057_amp0.120/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_057_amp0.120/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..5be1acdd27d55a6759e12e673238119d279789fb --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_057_amp0.120/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier3_wide/frame_057_amp0.120", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier3_wide/frame_057_amp0.120", + "tier": "tier3_wide" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_057_amp0.120/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_057_amp0.120/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..ac250b97716325c91ecae1d3946dd48fb56b150f --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_057_amp0.120/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier3057' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_057_amp0.120/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_057_amp0.120/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..98bf994487d31d08bc8dbd1d6f0928625388fb61 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_057_amp0.120/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier3057' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C -0.016379152347 0.008454434107 -0.011680190906 + C 0.155075645670 0.169058816396 0.027265788606 + C 0.169206029126 -0.004863681948 0.163130281871 + C 0.027766063739 0.152678011658 0.147498525237 + C 0.073876915081 0.065840450849 0.094793144435 + C 0.249025298941 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0.404974357118 0.751719140064 + C 0.915668193683 0.582035660564 0.744292609732 + C 0.895063231293 0.421710299950 0.900037940130 + C 0.757145114380 0.585707362816 0.936366764532 + C 0.663982643197 0.644045847095 0.015032814228 + C 0.818800604905 0.820765519834 0.009468820902 + C 0.832075997015 0.657197000641 0.160083380544 + C 0.655679073840 0.830763356563 0.169646396851 + C 0.751196234056 0.747071230145 0.083742583593 + C 0.904812547285 0.915249067035 0.071265744560 + C 0.902556795442 0.757441481045 0.243849352793 + C 0.736763783638 0.933508775518 0.242526706108 + C 0.677678186887 0.667794877689 0.335275713770 + C 0.833072726072 0.842386478227 0.348663376613 + C 0.820485308428 0.650175966375 0.474749649338 + C 0.663972786178 0.830144079795 0.489341688979 + C 0.761040045771 0.744185221618 0.411139738501 + C 0.907311071336 0.894731096016 0.404144977458 + C 0.927678133825 0.735170321826 0.574209228590 + C 0.739963368950 0.928867330008 0.577364115161 + C 0.678563465210 0.662665337875 0.672088560322 + C 0.841558827827 0.811452250918 0.669589386099 + C 0.840696816853 0.671427588644 0.815060022926 + C 0.682799412366 0.828944283857 0.832132167204 + C 0.778763662357 0.746100235794 0.745665707058 + C 0.912569578846 0.936092918138 0.734060565381 + C 0.904912902392 0.752530679824 0.917830016507 + C 0.747234613871 0.911161823986 0.901008467810 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_058_amp0.120/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_058_amp0.120/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_058_amp0.120/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_058_amp0.120/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_058_amp0.120/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..0c39714ede1b79c52408291c298cb68f801ea1c8 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_058_amp0.120/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier3_wide/frame_058_amp0.120", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier3_wide/frame_058_amp0.120", + "tier": "tier3_wide" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_058_amp0.120/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_058_amp0.120/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..8ec3686b5e87cf85286fe030c5b6286f1efc1096 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_058_amp0.120/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier3058' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_058_amp0.120/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_058_amp0.120/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..9f3ec6c89c80cd02b45b589ec32aa83adfa5c98f --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_058_amp0.120/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier3058' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C -0.000753639221 0.006131083850 -0.025512968354 + C 0.192277288708 0.180356493597 0.015939955141 + C 0.183681229647 -0.002818016367 0.162607781852 + C 0.005277614011 0.163540138652 0.171556737261 + C 0.086662265551 0.073768170902 0.072811725833 + C 0.237169602232 0.268225096588 0.077619172492 + C 0.238357064376 0.076786144397 0.248813230092 + C 0.078980868288 0.253741705351 0.259134965735 + C -0.005474858390 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0.832464111236 + C 0.752124343715 0.758300966640 0.753932996707 + C 0.915794369521 0.893290619723 0.745280647535 + C 0.927623536102 0.758325617921 0.893493062724 + C 0.752690500696 0.908239078501 0.910969807726 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_059_amp0.120/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_059_amp0.120/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_059_amp0.120/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_059_amp0.120/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_059_amp0.120/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_059_amp0.120/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_059_amp0.120/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_059_amp0.120/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..490f03d198694895771c1bfb042bdfb1b4fc98d1 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_059_amp0.120/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier3_wide/frame_059_amp0.120", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier3_wide/frame_059_amp0.120", + "tier": "tier3_wide" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_059_amp0.120/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_059_amp0.120/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..fc7caaf68a6471678d62e4b19b65fe33a2cbf20f --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_059_amp0.120/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier3059' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_059_amp0.120/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_059_amp0.120/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..994d30de3fe131d06329d9859027b68151f9b7bf --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_059_amp0.120/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier3059' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.004345215320 -0.011074110653 0.004955790052 + C 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0.756452666213 0.744472963179 0.413716243052 + C 0.917591348828 0.927278997051 0.432326316024 + C 0.920126653597 0.759444420070 0.598040046305 + C 0.759947989442 0.914921627795 0.573154472219 + C 0.666936674767 0.675822543100 0.674565395399 + C 0.828754570788 0.835442709859 0.662945997948 + C 0.835006335742 0.683476980747 0.850896554444 + C 0.664947638905 0.823123586627 0.828368405994 + C 0.750823122650 0.746170461239 0.748644504186 + C 0.915241498052 0.925066323751 0.759653668309 + C 0.933956024764 0.731974756596 0.901683770111 + C 0.769170450489 0.896298380149 0.939182083663 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_060_amp0.120/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_060_amp0.120/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_060_amp0.120/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_060_amp0.120/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_060_amp0.120/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..b2064dc2182bf9da01e8c72d225cde6efb6cad9e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_060_amp0.120/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier3_wide/frame_060_amp0.120", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier3_wide/frame_060_amp0.120", + "tier": "tier3_wide" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_060_amp0.120/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_060_amp0.120/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..f65674572a2d4145d9824493dfa4303d44feb328 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_060_amp0.120/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier3060' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_060_amp0.120/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_060_amp0.120/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..409cc277830e07f360d3cff71433c31df6593eaa --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier3_wide/frame_060_amp0.120/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier3060' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C -0.000521887683 0.014144045456 0.007297935638 + C 0.175485529541 0.152781751347 0.001260512278 + C 0.161421866554 0.010183412904 0.168570365503 + C 0.007071283811 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