diff --git "a/datasets/TiO2/outputs/scf.out" "b/datasets/TiO2/outputs/scf.out" new file mode 100644--- /dev/null +++ "b/datasets/TiO2/outputs/scf.out" @@ -0,0 +1,2072 @@ + + Program PWSCF v.7.4 starts on 12May2025 at 15:17: 3 + Git branch: HEAD + Last git commit: a546703a761ccaf2e961f281526947e5269d4e69 + Last git commit date: Mon Oct 21 12:38:43 2024 +0000 + Last git commit subject: Merge branch 'master-qe-v7.4' into 'master' + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 8 processors + + MPI processes distributed on 1 nodes + 11318 MiB available memory on the printing compute node when the environment starts + + Reading input from scf.in + + Current dimensions of program PWSCF are: + Max number of different atomic species (ntypx) = 10 + Max number of k-points (npk) = 40000 + Max angular momentum in pseudopotentials (lmaxx) = 4 + file O.pbesol-n-kjpaw_psl.0.1.UPF: wavefunction(s) 2P renormalized + Message from routine setup: + using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead + + K-points division: npool = 4 + R & G space division: proc/nbgrp/npool/nimage = 2 + Subspace diagonalization in iterative solution of the eigenvalue problem: + a serial algorithm will be used + + + Parallelization info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Min 1466 731 254 31346 11078 2304 + Max 1467 732 255 31347 11079 2305 + Sum 2933 1463 509 62693 22157 4609 + + Using Slab Decomposition + + + + bravais-lattice index = 0 + lattice parameter (alat) = 10.3962 a.u. + unit-cell volume = 464.1772 (a.u.)^3 + number of atoms/cell = 6 + number of atomic types = 2 + number of electrons = 48.00 + number of Kohn-Sham states= 29 + kinetic-energy cutoff = 50.0000 Ry + charge density cutoff = 400.0000 Ry + scf convergence threshold = 1.0E-10 + mixing beta = 0.4000 + number of iterations used = 8 plain mixing + Exchange-correlation= SLA PW PSX PSC + ( 1 4 10 8 0 0 0) + + celldm(1)= 10.396236 celldm(2)= 0.000000 celldm(3)= 0.000000 + celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( -0.343777 0.343777 0.873862 ) + a(2) = ( 0.343777 -0.343777 0.873862 ) + a(3) = ( 0.343777 0.343777 -0.873862 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( 0.000000 1.454433 0.572173 ) + b(2) = ( 1.454433 0.000000 0.572173 ) + b(3) = ( 1.454433 1.454433 0.000000 ) + + + PseudoPot. # 1 for Ti read from file: + ../../../pseudo/SSSP_1.1.2_PBEsol_efficiency/ti_pbesol_v1.4.uspp.F.UPF + MD5 check sum: 193cf2c0c3c6a4da613d69453fa7e3e9 + Pseudo is Ultrasoft + core correction, Zval = 12.0 + Generated by new atomic code, or converted to UPF format + Using radial grid of 851 points, 6 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + l(4) = 1 + l(5) = 2 + l(6) = 2 + Q(r) pseudized with 6 coefficients, rinner = 1.000 1.000 1.000 + 1.000 1.000 + + PseudoPot. # 2 for O read from file: + ../../../pseudo/SSSP_1.1.2_PBEsol_efficiency/O.pbesol-n-kjpaw_psl.0.1.UPF + MD5 check sum: 81d73d1479e654e5638b0319f0d6c2c7 + Pseudo is Projector augmented-wave + core cor, Zval = 6.0 + Generated using "atomic" code by A. Dal Corso v.6.0 svn rev. 13079 + Shape of augmentation charge: BESSEL + Using radial grid of 1095 points, 4 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + l(4) = 1 + Q(r) pseudized with 0 coefficients + + + atomic species valence mass pseudopotential + Ti 12.00 47.86700 Ti( 1.00) + O 6.00 15.99900 O ( 1.00) + + 16 Sym. Ops., with inversion, found ( 8 have fractional translation) + + + s frac. trans. + + isym = 1 identity + + cryst. s( 1) = ( 1 0 0 ) + ( 0 1 0 ) + ( 0 0 1 ) + + cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + + + isym = 2 180 deg rotation - cart. axis [0,0,1] + + cryst. s( 2) = ( 0 1 0 ) + ( 1 0 0 ) + ( -1 -1 -1 ) + + cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + + + isym = 3 180 deg rotation - cart. axis [0,1,0] + + cryst. s( 3) = ( 0 0 1 ) f =( 0.2500000 ) + ( -1 -1 -1 ) ( -0.2500000 ) + ( 1 0 0 ) ( 0.5000000 ) + + cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) ( 0.3437765 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.4369312 ) + + + isym = 4 180 deg rotation - cart. axis [1,0,0] + + cryst. s( 4) = ( -1 -1 -1 ) f =( 0.2500000 ) + ( 0 0 1 ) ( -0.2500000 ) + ( 0 1 0 ) ( 0.5000000 ) + + cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( 0.3437765 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.4369312 ) + + + isym = 5 180 deg rotation - cart. axis [1,1,0] + + cryst. s( 5) = ( -1 0 0 ) + ( 0 -1 0 ) + ( 1 1 1 ) + + cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + + + isym = 6 180 deg rotation - cart. axis [1,-1,0] + + cryst. s( 6) = ( 0 -1 0 ) + ( -1 0 0 ) + ( 0 0 -1 ) + + cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + + + isym = 7 90 deg rotation - cart. axis [0,0,-1] + + cryst. s( 7) = ( 1 1 1 ) f =( 0.2500000 ) + ( 0 0 -1 ) ( -0.2500000 ) + ( -1 0 0 ) ( 0.5000000 ) + + cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 ) f =( 0.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) ( 0.3437765 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.4369312 ) + + + isym = 8 90 deg rotation - cart. axis [0,0,1] + + cryst. s( 8) = ( 0 0 -1 ) f =( 0.2500000 ) + ( 1 1 1 ) ( -0.2500000 ) + ( 0 -1 0 ) ( 0.5000000 ) + + cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) ( 0.3437765 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.4369312 ) + + + isym = 9 inversion + + cryst. s( 9) = ( -1 0 0 ) f =( 0.2500000 ) + ( 0 -1 0 ) ( -0.2500000 ) + ( 0 0 -1 ) ( 0.5000000 ) + + cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( 0.3437765 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.4369312 ) + + + isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] + + cryst. s(10) = ( 0 -1 0 ) f =( 0.2500000 ) + ( -1 0 0 ) ( -0.2500000 ) + ( 1 1 1 ) ( 0.5000000 ) + + cart. s(10) = ( 1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) ( 0.3437765 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.4369312 ) + + + isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] + + cryst. s(11) = ( 0 0 -1 ) + ( 1 1 1 ) + ( -1 0 0 ) + + cart. s(11) = ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + + + isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] + + cryst. s(12) = ( 1 1 1 ) + ( 0 0 -1 ) + ( 0 -1 0 ) + + cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + + + isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] + + cryst. s(13) = ( 1 0 0 ) f =( 0.2500000 ) + ( 0 1 0 ) ( -0.2500000 ) + ( -1 -1 -1 ) ( 0.5000000 ) + + cart. s(13) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) ( 0.3437765 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.4369312 ) + + + isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] + + cryst. s(14) = ( 0 1 0 ) f =( 0.2500000 ) + ( 1 0 0 ) ( -0.2500000 ) + ( 0 0 1 ) ( 0.5000000 ) + + cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( 0.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) ( 0.3437765 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.4369312 ) + + + isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] + + cryst. s(15) = ( -1 -1 -1 ) + ( 0 0 1 ) + ( 1 0 0 ) + + cart. s(15) = ( 0.0000000 -1.0000000 0.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + + + isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] + + cryst. s(16) = ( 0 0 1 ) + ( -1 -1 -1 ) + ( 0 1 0 ) + + cart. s(16) = ( 0.0000000 1.0000000 0.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + + + Cartesian axes + + site n. atom positions (alat units) + 1 Ti tau( 1) = ( 0.3437765 0.3437765 0.8738623 ) + 2 Ti tau( 2) = ( 0.0000000 0.3437765 0.4369312 ) + 3 O tau( 3) = ( 0.0000000 0.3437765 0.7989760 ) + 4 O tau( 4) = ( 0.0000000 0.0000000 0.3620449 ) + 5 O tau( 5) = ( 0.0000000 0.3437765 0.0748863 ) + 6 O tau( 6) = ( 0.0000000 0.0000000 1.3856798 ) + + Crystallographic axes + + site n. atom positions (cryst. coord.) + 1 Ti tau( 1) = ( 1.0000000 1.0000000 1.0000000 ) + 2 Ti tau( 2) = ( 0.7500000 0.2500000 0.5000000 ) + 3 O tau( 3) = ( 0.9571521 0.4571521 0.5000000 ) + 4 O tau( 4) = ( 0.2071521 0.2071521 0.0000000 ) + 5 O tau( 5) = ( 0.5428479 0.0428479 0.5000000 ) + 6 O tau( 6) = ( 0.7928479 0.7928479 0.0000000 ) + + number of k points= 81 Marzari-Vanderbilt smearing, width (Ry)= 0.0200 + cart. coord. in units 2pi/alat + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 + k( 2) = ( 0.1818041 0.1818041 0.0000000), wk = 0.0138889 + k( 3) = ( 0.3636083 0.3636083 0.0000000), wk = 0.0138889 + k( 4) = ( 0.5454124 0.5454124 0.0000000), wk = 0.0138889 + k( 5) = ( -0.7272166 -0.7272166 0.0000000), wk = 0.0138889 + k( 6) = ( 0.2424055 0.0000000 0.0953621), wk = 0.0277778 + k( 7) = ( 0.4242097 0.1818041 0.0953621), wk = 0.0277778 + k( 8) = ( 0.6060138 0.3636083 0.0953621), wk = 0.0277778 + k( 9) = ( 0.7878180 0.5454124 0.0953621), wk = 0.0277778 + k( 10) = ( -0.4848111 -0.7272166 0.0953621), wk = 0.0555556 + k( 11) = ( -0.3030069 -0.5454124 0.0953621), wk = 0.0277778 + k( 12) = ( -0.1212028 -0.3636083 0.0953621), wk = 0.0277778 + k( 13) = ( 0.0606014 -0.1818041 0.0953621), wk = 0.0277778 + k( 14) = ( 0.4848111 0.0000000 0.1907242), wk = 0.0277778 + k( 15) = ( 0.6666152 0.1818041 0.1907242), wk = 0.0277778 + k( 16) = ( 0.8484193 0.3636083 0.1907242), wk = 0.0277778 + k( 17) = ( 1.0302235 0.5454124 0.1907242), wk = 0.0277778 + k( 18) = ( -0.2424055 -0.7272166 0.1907242), wk = 0.0555556 + k( 19) = ( -0.0606014 -0.5454124 0.1907242), wk = 0.0277778 + k( 20) = ( 0.1212028 -0.3636083 0.1907242), wk = 0.0277778 + k( 21) = ( 0.3030069 -0.1818041 0.1907242), wk = 0.0277778 + k( 22) = ( -0.7272166 0.0000000 -0.2860863), wk = 0.0277778 + k( 23) = ( -0.5454124 0.1818041 -0.2860863), wk = 0.0555556 + k( 24) = ( -0.3636083 0.3636083 -0.2860863), wk = 0.0277778 + k( 25) = ( 0.2424055 0.2424055 0.1907242), wk = 0.0138889 + k( 26) = ( 0.4242097 0.4242097 0.1907242), wk = 0.0138889 + k( 27) = ( 0.6060138 0.6060138 0.1907242), wk = 0.0138889 + k( 28) = ( 0.7878180 0.7878180 0.1907242), wk = 0.0138889 + k( 29) = ( -0.4848111 -0.4848111 0.1907242), wk = 0.0138889 + k( 30) = ( -0.3030069 -0.3030069 0.1907242), wk = 0.0138889 + k( 31) = ( -0.1212028 -0.1212028 0.1907242), wk = 0.0138889 + k( 32) = ( 0.0606014 0.0606014 0.1907242), wk = 0.0138889 + k( 33) = ( 0.4848111 0.2424055 0.2860863), wk = 0.0555556 + k( 34) = ( 0.6666152 0.4242097 0.2860863), wk = 0.0555556 + k( 35) = ( 0.8484193 0.6060138 0.2860863), wk = 0.0277778 + k( 36) = ( -0.0606014 -0.3030069 0.2860863), wk = 0.0555556 + k( 37) = ( 0.1212028 -0.1212028 0.2860863), wk = 0.0277778 + k( 38) = ( -0.5454124 0.4242097 -0.1907242), wk = 0.0277778 + k( 39) = ( -0.3636083 0.6060138 -0.1907242), wk = 0.0277778 + k( 40) = ( -0.1818041 0.7878180 -0.1907242), wk = 0.0277778 + k( 41) = ( -1.4544332 -0.4848111 -0.1907242), wk = 0.0277778 + k( 42) = ( -1.2726290 -0.3030069 -0.1907242), wk = 0.0277778 + k( 43) = ( -1.0908249 -0.1212028 -0.1907242), wk = 0.0277778 + k( 44) = ( -0.9090207 0.0606014 -0.1907242), wk = 0.0277778 + k( 45) = ( -0.4848111 0.2424055 -0.0953621), wk = 0.0277778 + k( 46) = ( -0.3030069 0.4242097 -0.0953621), wk = 0.0277778 + k( 47) = ( -0.1212028 0.6060138 -0.0953621), wk = 0.0277778 + k( 48) = ( 0.0606014 0.7878180 -0.0953621), wk = 0.0277778 + k( 49) = ( -1.2120276 -0.4848111 -0.0953621), wk = 0.0277778 + k( 50) = ( -1.0302235 -0.3030069 -0.0953621), wk = 0.0277778 + k( 51) = ( -0.8484193 -0.1212028 -0.0953621), wk = 0.0277778 + k( 52) = ( -0.6666152 0.0606014 -0.0953621), wk = 0.0277778 + k( 53) = ( -0.2424055 0.2424055 0.0000000), wk = 0.0138889 + k( 54) = ( -0.0606014 0.4242097 0.0000000), wk = 0.0277778 + k( 55) = ( 0.1212028 0.6060138 0.0000000), wk = 0.0277778 + k( 56) = ( 0.3030069 0.7878180 0.0000000), wk = 0.0277778 + k( 57) = ( -0.9696221 -0.4848111 0.0000000), wk = 0.0138889 + k( 58) = ( 0.4848111 0.4848111 0.3814483), wk = 0.0138889 + k( 59) = ( 0.6666152 0.6666152 0.3814483), wk = 0.0138889 + k( 60) = ( 0.8484193 0.8484193 0.3814483), wk = 0.0138889 + k( 61) = ( 1.0302235 1.0302235 0.3814483), wk = 0.0138889 + k( 62) = ( -0.2424055 -0.2424055 0.3814483), wk = 0.0138889 + k( 63) = ( -0.0606014 -0.0606014 0.3814483), wk = 0.0138889 + k( 64) = ( 0.1212028 0.1212028 0.3814483), wk = 0.0138889 + k( 65) = ( 0.3030069 0.3030069 0.3814483), wk = 0.0138889 + k( 66) = ( -0.5454124 0.6666152 -0.0953621), wk = 0.0277778 + k( 67) = ( -0.3636083 0.8484193 -0.0953621), wk = 0.0277778 + k( 68) = ( -0.1818041 1.0302235 -0.0953621), wk = 0.0277778 + k( 69) = ( -1.4544332 -0.2424055 -0.0953621), wk = 0.0277778 + k( 70) = ( -1.2726290 -0.0606014 -0.0953621), wk = 0.0277778 + k( 71) = ( -1.0908249 0.1212028 -0.0953621), wk = 0.0277778 + k( 72) = ( -0.9090207 0.3030069 -0.0953621), wk = 0.0277778 + k( 73) = ( -0.4848111 0.4848111 -0.0000000), wk = 0.0138889 + k( 74) = ( -0.3030069 0.6666152 -0.0000000), wk = 0.0277778 + k( 75) = ( -0.1212028 0.8484193 -0.0000000), wk = 0.0277778 + k( 76) = ( 0.0606014 1.0302235 -0.0000000), wk = 0.0277778 + k( 77) = ( -1.2120276 -0.2424055 -0.0000000), wk = 0.0138889 + k( 78) = ( -0.5454124 -0.5454124 -0.5721725), wk = 0.0138889 + k( 79) = ( -0.3636083 -0.3636083 -0.5721725), wk = 0.0138889 + k( 80) = ( -0.1818041 -0.1818041 -0.5721725), wk = 0.0138889 + k( 81) = ( -1.4544332 -1.4544332 -0.5721725), wk = 0.0069444 + + cryst. coord. + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 + k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0138889 + k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0138889 + k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0138889 + k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0138889 + k( 6) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0277778 + k( 7) = ( 0.0000000 0.1666667 0.1250000), wk = 0.0277778 + k( 8) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0277778 + k( 9) = ( 0.0000000 0.1666667 0.3750000), wk = 0.0277778 + k( 10) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0555556 + k( 11) = ( 0.0000000 0.1666667 -0.3750000), wk = 0.0277778 + k( 12) = ( 0.0000000 0.1666667 -0.2500000), wk = 0.0277778 + k( 13) = ( 0.0000000 0.1666667 -0.1250000), wk = 0.0277778 + k( 14) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0277778 + k( 15) = ( 0.0000000 0.3333333 0.1250000), wk = 0.0277778 + k( 16) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0277778 + k( 17) = ( 0.0000000 0.3333333 0.3750000), wk = 0.0277778 + k( 18) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0555556 + k( 19) = ( 0.0000000 0.3333333 -0.3750000), wk = 0.0277778 + k( 20) = ( 0.0000000 0.3333333 -0.2500000), wk = 0.0277778 + k( 21) = ( 0.0000000 0.3333333 -0.1250000), wk = 0.0277778 + k( 22) = ( -0.0000000 -0.5000000 0.0000000), wk = 0.0277778 + k( 23) = ( -0.0000000 -0.5000000 0.1250000), wk = 0.0555556 + k( 24) = ( -0.0000000 -0.5000000 0.2500000), wk = 0.0277778 + k( 25) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0138889 + k( 26) = ( 0.1666667 0.1666667 0.1250000), wk = 0.0138889 + k( 27) = ( 0.1666667 0.1666667 0.2500000), wk = 0.0138889 + k( 28) = ( 0.1666667 0.1666667 0.3750000), wk = 0.0138889 + k( 29) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0138889 + k( 30) = ( 0.1666667 0.1666667 -0.3750000), wk = 0.0138889 + k( 31) = ( 0.1666667 0.1666667 -0.2500000), wk = 0.0138889 + k( 32) = ( 0.1666667 0.1666667 -0.1250000), wk = 0.0138889 + k( 33) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0555556 + k( 34) = ( 0.1666667 0.3333333 0.1250000), wk = 0.0555556 + k( 35) = ( 0.1666667 0.3333333 0.2500000), wk = 0.0277778 + k( 36) = ( 0.1666667 0.3333333 -0.3750000), wk = 0.0555556 + k( 37) = ( 0.1666667 0.3333333 -0.2500000), wk = 0.0277778 + k( 38) = ( 0.1666667 -0.5000000 0.1250000), wk = 0.0277778 + k( 39) = ( 0.1666667 -0.5000000 0.2500000), wk = 0.0277778 + k( 40) = ( 0.1666667 -0.5000000 0.3750000), wk = 0.0277778 + k( 41) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0277778 + k( 42) = ( 0.1666667 -0.5000000 -0.3750000), wk = 0.0277778 + k( 43) = ( 0.1666667 -0.5000000 -0.2500000), wk = 0.0277778 + k( 44) = ( 0.1666667 -0.5000000 -0.1250000), wk = 0.0277778 + k( 45) = ( 0.1666667 -0.3333333 0.0000000), wk = 0.0277778 + k( 46) = ( 0.1666667 -0.3333333 0.1250000), wk = 0.0277778 + k( 47) = ( 0.1666667 -0.3333333 0.2500000), wk = 0.0277778 + k( 48) = ( 0.1666667 -0.3333333 0.3750000), wk = 0.0277778 + k( 49) = ( 0.1666667 -0.3333333 -0.5000000), wk = 0.0277778 + k( 50) = ( 0.1666667 -0.3333333 -0.3750000), wk = 0.0277778 + k( 51) = ( 0.1666667 -0.3333333 -0.2500000), wk = 0.0277778 + k( 52) = ( 0.1666667 -0.3333333 -0.1250000), wk = 0.0277778 + k( 53) = ( 0.1666667 -0.1666667 0.0000000), wk = 0.0138889 + k( 54) = ( 0.1666667 -0.1666667 0.1250000), wk = 0.0277778 + k( 55) = ( 0.1666667 -0.1666667 0.2500000), wk = 0.0277778 + k( 56) = ( 0.1666667 -0.1666667 0.3750000), wk = 0.0277778 + k( 57) = ( 0.1666667 -0.1666667 -0.5000000), wk = 0.0138889 + k( 58) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0138889 + k( 59) = ( 0.3333333 0.3333333 0.1250000), wk = 0.0138889 + k( 60) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0138889 + k( 61) = ( 0.3333333 0.3333333 0.3750000), wk = 0.0138889 + k( 62) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0138889 + k( 63) = ( 0.3333333 0.3333333 -0.3750000), wk = 0.0138889 + k( 64) = ( 0.3333333 0.3333333 -0.2500000), wk = 0.0138889 + k( 65) = ( 0.3333333 0.3333333 -0.1250000), wk = 0.0138889 + k( 66) = ( 0.3333333 -0.5000000 0.1250000), wk = 0.0277778 + k( 67) = ( 0.3333333 -0.5000000 0.2500000), wk = 0.0277778 + k( 68) = ( 0.3333333 -0.5000000 0.3750000), wk = 0.0277778 + k( 69) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0277778 + k( 70) = ( 0.3333333 -0.5000000 -0.3750000), wk = 0.0277778 + k( 71) = ( 0.3333333 -0.5000000 -0.2500000), wk = 0.0277778 + k( 72) = ( 0.3333333 -0.5000000 -0.1250000), wk = 0.0277778 + k( 73) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0138889 + k( 74) = ( 0.3333333 -0.3333333 0.1250000), wk = 0.0277778 + k( 75) = ( 0.3333333 -0.3333333 0.2500000), wk = 0.0277778 + k( 76) = ( 0.3333333 -0.3333333 0.3750000), wk = 0.0277778 + k( 77) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.0138889 + k( 78) = ( -0.5000000 -0.5000000 0.1250000), wk = 0.0138889 + k( 79) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0138889 + k( 80) = ( -0.5000000 -0.5000000 0.3750000), wk = 0.0138889 + k( 81) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0069444 + + Dense grid: 62693 G-vectors FFT dimensions: ( 72, 72, 72) + + Smooth grid: 22157 G-vectors FFT dimensions: ( 48, 48, 48) + + Dynamical RAM for wfc: 0.61 MB + + Dynamical RAM for wfc (w. buffer): 13.48 MB + + Dynamical RAM for str. fact: 0.96 MB + + Dynamical RAM for local pot: 0.00 MB + + Dynamical RAM for nlocal pot: 1.44 MB + + Dynamical RAM for qrad: 3.21 MB + + Dynamical RAM for rho,v,vnew: 5.71 MB + + Dynamical RAM for rhoin: 1.90 MB + + Dynamical RAM for rho*nmix: 7.65 MB + + Dynamical RAM for G-vectors: 1.88 MB + + Dynamical RAM for h,s,v(r/c): 0.15 MB + + Dynamical RAM for : 0.03 MB + + Dynamical RAM for psi: 1.23 MB + + Dynamical RAM for hpsi: 1.23 MB + + Dynamical RAM for spsi: 1.23 MB + + Dynamical RAM for wfcinit/wfcrot: 1.25 MB + + Dynamical RAM for addusdens: 23.08 MB + + Dynamical RAM for addusforce: 23.69 MB + + Dynamical RAM for addusstress: 24.21 MB + + Estimated static dynamical RAM per process > 37.13 MB + + Estimated max dynamical RAM per process > 68.99 MB + + Estimated total dynamical RAM > 506.03 MB + + Check: negative core charge= -0.000006 + + Initial potential from superposition of free atoms + + starting charge 45.9999, renormalised to 48.0000 + + negative rho (up, down): 2.186E-03 0.000E+00 + Starting wfcs are 36 randomized atomic wfcs + Checking if some PAW data can be deallocated... + PAW data deallocated on 4 nodes for type: 2 + + total cpu time spent up to now is 1.9 secs + + per-process dynamical memory: 48.7 Mb + + Self-consistent Calculation + + iteration # 1 ecut= 50.00 Ry beta= 0.40 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 85 MiB given to the printing process from OS + 47 MiB allocation reported by mallinfo(arena+hblkhd) + 10968 MiB available memory on the node where the printing process lives +------------------ + ethr = 1.00E-02, avg # of iterations = 2.0 + + negative rho (up, down): 3.243E-03 0.000E+00 + + total cpu time spent up to now is 4.0 secs + + total energy = -403.33184222 Ry + estimated scf accuracy < 1.18020339 Ry + + iteration # 2 ecut= 50.00 Ry beta= 0.40 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 106 MiB given to the printing process from OS + 77 MiB allocation reported by mallinfo(arena+hblkhd) + 10747 MiB available memory on the node where the printing process lives +------------------ + ethr = 2.46E-03, avg # of iterations = 4.1 + Minimization algorithm failed to find Fermi energy: reverting to bisection + Possible cause: smearing is larger than the electronic band-gap. + + negative rho (up, down): 2.396E-03 0.000E+00 + + total cpu time spent up to now is 6.7 secs + + total energy = -403.58320262 Ry + estimated scf accuracy < 0.90193339 Ry + + iteration # 3 ecut= 50.00 Ry beta= 0.40 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 107 MiB given to the printing process from OS + 77 MiB allocation reported by mallinfo(arena+hblkhd) + 10744 MiB available memory on the node where the printing process lives +------------------ + ethr = 1.88E-03, avg # of iterations = 2.1 + + negative rho (up, down): 2.093E-03 0.000E+00 + + total cpu time spent up to now is 8.7 secs + + total energy = -403.72729997 Ry + estimated scf accuracy < 0.02292435 Ry + + iteration # 4 ecut= 50.00 Ry beta= 0.40 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 107 MiB given to the printing process from OS + 78 MiB allocation reported by mallinfo(arena+hblkhd) + 10743 MiB available memory on the node where the printing process lives +------------------ + ethr = 4.78E-05, avg # of iterations = 5.1 + + negative rho (up, down): 2.135E-03 0.000E+00 + + total cpu time spent up to now is 11.8 secs + + total energy = -403.73887825 Ry + estimated scf accuracy < 0.04680015 Ry + + iteration # 5 ecut= 50.00 Ry beta= 0.40 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 108 MiB given to the printing process from OS + 78 MiB allocation reported by mallinfo(arena+hblkhd) + 10742 MiB available memory on the node where the printing process lives +------------------ + ethr = 4.78E-05, avg # of iterations = 2.1 + + negative rho (up, down): 2.158E-03 0.000E+00 + + total cpu time spent up to now is 13.9 secs + + total energy = -403.73895712 Ry + estimated scf accuracy < 0.00740659 Ry + + iteration # 6 ecut= 50.00 Ry beta= 0.40 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 108 MiB given to the printing process from OS + 78 MiB allocation reported by mallinfo(arena+hblkhd) + 10741 MiB available memory on the node where the printing process lives +------------------ + ethr = 1.54E-05, avg # of iterations = 4.5 + + negative rho (up, down): 2.106E-03 0.000E+00 + + total cpu time spent up to now is 16.6 secs + + total energy = -403.74165619 Ry + estimated scf accuracy < 0.00396949 Ry + + iteration # 7 ecut= 50.00 Ry beta= 0.40 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 108 MiB given to the printing process from OS + 79 MiB allocation reported by mallinfo(arena+hblkhd) + 10740 MiB available memory on the node where the printing process lives +------------------ + ethr = 8.27E-06, avg # of iterations = 1.6 + + negative rho (up, down): 2.103E-03 0.000E+00 + + total cpu time spent up to now is 18.5 secs + + total energy = -403.74176718 Ry + estimated scf accuracy < 0.00065386 Ry + + iteration # 8 ecut= 50.00 Ry beta= 0.40 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 109 MiB given to the printing process from OS + 79 MiB allocation reported by mallinfo(arena+hblkhd) + 10739 MiB available memory on the node where the printing process lives +------------------ + ethr = 1.36E-06, avg # of iterations = 4.6 + + negative rho (up, down): 2.099E-03 0.000E+00 + + total cpu time spent up to now is 21.1 secs + + total energy = -403.74196855 Ry + estimated scf accuracy < 0.00001433 Ry + + iteration # 9 ecut= 50.00 Ry beta= 0.40 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 109 MiB given to the printing process from OS + 79 MiB allocation reported by mallinfo(arena+hblkhd) + 10739 MiB available memory on the node where the printing process lives +------------------ + ethr = 2.99E-08, avg # of iterations = 1.9 + + negative rho (up, down): 2.100E-03 0.000E+00 + + total cpu time spent up to now is 23.1 secs + + total energy = -403.74196363 Ry + estimated scf accuracy < 0.00002295 Ry + + iteration # 10 ecut= 50.00 Ry beta= 0.40 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 110 MiB given to the printing process from OS + 80 MiB allocation reported by mallinfo(arena+hblkhd) + 10739 MiB available memory on the node where the printing process lives +------------------ + ethr = 2.99E-08, avg # of iterations = 1.5 + + negative rho (up, down): 2.100E-03 0.000E+00 + + total cpu time spent up to now is 25.0 secs + + total energy = -403.74196379 Ry + estimated scf accuracy < 0.00000402 Ry + + iteration # 11 ecut= 50.00 Ry beta= 0.40 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 110 MiB given to the printing process from OS + 80 MiB allocation reported by mallinfo(arena+hblkhd) + 10738 MiB available memory on the node where the printing process lives +------------------ + ethr = 8.37E-09, avg # of iterations = 3.5 + + negative rho (up, down): 2.100E-03 0.000E+00 + + total cpu time spent up to now is 27.3 secs + + total energy = -403.74196499 Ry + estimated scf accuracy < 0.00000019 Ry + + iteration # 12 ecut= 50.00 Ry beta= 0.40 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 110 MiB given to the printing process from OS + 80 MiB allocation reported by mallinfo(arena+hblkhd) + 10737 MiB available memory on the node where the printing process lives +------------------ + ethr = 3.86E-10, avg # of iterations = 2.3 + + negative rho (up, down): 2.100E-03 0.000E+00 + + total cpu time spent up to now is 29.4 secs + + total energy = -403.74196500 Ry + estimated scf accuracy < 0.00000005 Ry + + iteration # 13 ecut= 50.00 Ry beta= 0.40 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 110 MiB given to the printing process from OS + 80 MiB allocation reported by mallinfo(arena+hblkhd) + 10736 MiB available memory on the node where the printing process lives +------------------ + ethr = 1.07E-10, avg # of iterations = 3.5 + + negative rho (up, down): 2.100E-03 0.000E+00 + + total cpu time spent up to now is 31.6 secs + + total energy = -403.74196501 Ry + estimated scf accuracy < 2.8E-10 Ry + + iteration # 14 ecut= 50.00 Ry beta= 0.40 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 110 MiB given to the printing process from OS + 80 MiB allocation reported by mallinfo(arena+hblkhd) + 10742 MiB available memory on the node where the printing process lives +------------------ + ethr = 5.78E-13, avg # of iterations = 5.0 + + negative rho (up, down): 2.100E-03 0.000E+00 + + total cpu time spent up to now is 34.7 secs + + total energy = -403.74196501 Ry + estimated scf accuracy < 1.8E-10 Ry + + iteration # 15 ecut= 50.00 Ry beta= 0.40 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 110 MiB given to the printing process from OS + 80 MiB allocation reported by mallinfo(arena+hblkhd) + 10741 MiB available memory on the node where the printing process lives +------------------ + ethr = 3.76E-13, avg # of iterations = 2.0 + + negative rho (up, down): 2.100E-03 0.000E+00 + + total cpu time spent up to now is 36.7 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 2745 PWs) bands (ev): + + -49.0068 -48.9484 -25.5953 -25.3588 -25.3588 -25.2897 -25.2897 -25.2043 + -10.4640 -9.4159 -9.3014 -8.9376 3.1336 3.2452 3.2452 3.6288 + 5.0262 5.0262 5.0861 6.3077 6.3077 6.3098 6.6428 6.6428 + 9.1874 9.9136 11.1089 11.1089 11.1295 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1818 0.1818 0.0000 ( 2781 PWs) bands (ev): + + -49.0039 -48.9500 -25.5935 -25.3862 -25.3685 -25.3056 -25.2900 -25.2001 + -10.3139 -9.3255 -9.2379 -8.8957 2.9429 3.0780 3.1050 3.6514 + 4.7315 5.1447 5.2349 5.9475 5.9848 5.9890 6.3759 6.8113 + 9.8111 9.9947 10.5419 10.8588 10.8830 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3636 0.3636 0.0000 ( 2777 PWs) bands (ev): + + -48.9960 -48.9547 -25.5888 -25.4465 -25.3906 -25.3443 -25.2857 -25.2009 + -9.9196 -9.1217 -9.0735 -8.7992 2.4904 2.7693 3.0052 3.8308 + 4.2334 4.5839 4.7035 5.1000 5.3086 6.1153 6.5022 6.8739 + 10.0255 10.2037 10.5973 10.7986 10.8512 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5454 0.5454 0.0000 ( 2790 PWs) bands (ev): + + -48.9849 -48.9626 -25.5790 -25.5089 -25.4092 -25.3851 -25.2692 -25.2164 + -9.4375 -8.9791 -8.8787 -8.7228 2.3555 2.6380 2.8478 3.5847 + 3.7430 3.8143 4.2792 4.3118 4.9211 5.8992 6.6723 7.0614 + 10.1629 10.5296 10.5323 10.9092 11.6351 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.7272-0.7272 0.0000 ( 2800 PWs) bands (ev): + + -48.9731 -48.9731 -25.5547 -25.5547 -25.4092 -25.4092 -25.2427 -25.2427 + -9.0747 -9.0747 -8.7430 -8.7430 2.6416 2.6416 2.8942 2.8942 + 3.3043 3.3043 4.4558 4.4558 5.0348 5.0348 7.0468 7.0468 + 10.3871 10.3871 10.8770 10.8770 11.9936 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2424 0.0000 0.0954 ( 2766 PWs) bands (ev): + + -49.0034 -48.9508 -25.5879 -25.3920 -25.3612 -25.3034 -25.2857 -25.2072 + -10.3197 -9.3417 -9.2563 -8.9084 2.8578 3.1385 3.2697 3.6139 + 4.8823 4.9842 5.2414 5.7517 6.0913 6.3194 6.3568 6.6535 + 9.7548 10.0307 10.5567 10.7717 11.0360 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4242 0.1818 0.0954 ( 2780 PWs) bands (ev): + + -48.9975 -48.9542 -25.5858 -25.4397 -25.3751 -25.3307 -25.2837 -25.2064 + -10.0448 -9.1993 -9.1137 -8.8311 2.5135 3.0558 3.0896 3.6692 + 4.2566 4.6883 5.1250 5.2990 5.6745 5.9661 6.4091 6.7013 + 10.0894 10.3162 10.5410 10.7707 10.8276 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.6060 0.3636 0.0954 ( 2768 PWs) bands (ev): + + -48.9881 -48.9607 -25.5785 -25.4909 -25.3997 -25.3667 -25.2741 -25.2155 + -9.6341 -9.0350 -8.9175 -8.7833 2.4644 2.7180 2.9266 3.3925 + 3.9064 4.1491 4.4441 4.8438 5.0197 6.2042 6.4344 6.8527 + 10.1375 10.3242 10.6449 10.8506 11.3995 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7878 0.5454 0.0954 ( 2793 PWs) bands (ev): + + -48.9775 -48.9694 -25.5590 -25.5349 -25.4097 -25.3958 -25.2533 -25.2356 + -9.2399 -9.0462 -8.7948 -8.7731 2.4451 2.5647 3.0396 3.2080 + 3.4425 3.7502 4.0936 4.4764 5.0309 5.5901 6.8645 7.0105 + 10.3211 10.4294 10.7160 10.8489 11.8143 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4848-0.7272 0.0954 ( 2786 PWs) bands (ev): + + -48.9809 -48.9663 -25.5671 -25.5216 -25.4088 -25.3882 -25.2610 -25.2281 + -9.3581 -9.0086 -8.8176 -8.7813 2.4443 2.6724 2.8781 3.1966 + 3.5833 4.0238 4.1223 4.5305 4.8997 5.8179 6.7480 6.9907 + 10.2551 10.4190 10.6757 10.8710 11.7165 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3030-0.5454 0.0954 ( 2772 PWs) bands (ev): + + -48.9915 -48.9582 -25.5819 -25.4742 -25.3921 -25.3545 -25.2787 -25.2110 + -9.7776 -9.0827 -8.9821 -8.7908 2.4490 2.8019 3.0023 3.5606 + 3.9481 4.3569 4.5201 5.1058 5.2354 6.1636 6.4113 6.7670 + 10.1045 10.2986 10.6351 10.8172 11.1913 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1212-0.3636 0.0954 ( 2772 PWs) bands (ev): + + -48.9999 -48.9527 -25.5868 -25.4226 -25.3680 -25.3202 -25.2846 -25.2060 + -10.1578 -9.2557 -9.1718 -8.8586 2.6028 3.1125 3.1710 3.6459 + 4.4926 4.8755 5.2565 5.4921 5.6598 6.1197 6.3605 6.6928 + 10.0719 10.3008 10.3777 10.7257 10.8925 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0606-0.1818 0.0954 ( 2772 PWs) bands (ev): + + -49.0043 -48.9503 -25.5882 -25.3801 -25.3626 -25.2977 -25.2870 -25.2080 + -10.3622 -9.3651 -9.2787 -8.9233 2.9964 3.1446 3.2311 3.6098 + 4.8932 5.0554 5.2354 5.9330 6.1471 6.3239 6.3949 6.6955 + 9.5784 9.9756 10.6931 10.8698 11.0141 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4848 0.0000 0.1907 ( 2763 PWs) bands (ev): + + -48.9952 -48.9566 -25.5738 -25.4557 -25.3652 -25.3231 -25.2784 -25.2217 + -10.0363 -9.2263 -9.1140 -8.8446 2.4531 3.2110 3.3290 3.5299 + 4.0374 4.9145 5.1888 5.2456 5.4415 6.2433 6.2737 6.5129 + 10.1703 10.4614 10.6437 10.6644 11.0185 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.6666 0.1818 0.1907 ( 2774 PWs) bands (ev): + + -48.9896 -48.9606 -25.5709 -25.4863 -25.3795 -25.3410 -25.2745 -25.2257 + -9.8278 -9.1349 -8.9406 -8.8465 2.5965 2.9132 3.0775 3.3529 + 3.7492 4.5687 4.7639 5.0280 5.7269 5.8694 6.4289 6.4808 + 10.2466 10.3622 10.7084 10.8116 11.3137 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8484 0.3636 0.1907 ( 2778 PWs) bands (ev): + + -48.9834 -48.9653 -25.5565 -25.5049 -25.4025 -25.3649 -25.2641 -25.2330 + -9.5467 -9.0722 -8.9377 -8.8215 2.4507 2.6271 3.2468 3.4847 + 3.6371 3.9325 4.5263 4.7941 5.2423 6.1070 6.5098 6.8169 + 10.1974 10.3309 10.6477 10.7723 11.4843 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 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-25.2155 + -10.0046 -9.1938 -9.1768 -8.8661 2.6184 2.8411 3.1961 3.6510 + 4.3090 4.8914 5.0693 5.3538 5.5520 6.0037 6.4598 6.8387 + 10.0125 10.2991 10.3883 10.7032 10.8402 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1212-0.1212 0.1907 ( 2765 PWs) bands (ev): + + -49.0018 -48.9529 -25.5703 -25.3795 -25.3700 -25.2909 -25.2829 -25.2262 + -10.3194 -9.3847 -9.3114 -8.9575 3.0881 3.1735 3.2175 3.5555 + 4.8602 5.0844 5.3896 5.9338 5.9870 6.3144 6.4888 6.7478 + 9.5300 9.9326 10.7663 10.8616 11.0744 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0606 0.0606 0.1907 ( 2764 PWs) bands (ev): + + -49.0026 -48.9525 -25.5700 -25.3694 -25.3669 -25.2848 -25.2828 -25.2299 + -10.3686 -9.4181 -9.3316 -8.9728 3.2124 3.2152 3.2430 3.5256 + 4.9837 5.0459 5.3288 6.0696 6.0846 6.2202 6.7005 6.7705 + 9.3154 9.8820 10.9247 10.9420 11.1969 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4848 0.2424 0.2861 ( 2768 PWs) bands (ev): + + -48.9899 -48.9608 -25.5579 -25.4720 -25.3888 -25.3365 -25.2731 -25.2298 + -9.8237 -9.1447 -9.1081 -8.8472 2.4218 2.9073 3.3655 3.5257 + 4.0221 4.3018 4.8039 5.3190 5.6230 5.9583 6.4439 6.7165 + 10.1047 10.3036 10.5936 10.7352 11.0698 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.6666 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5454 0.4242-0.1907 ( 2774 PWs) bands (ev): + + -48.9869 -48.9616 -25.5727 -25.4966 -25.4063 -25.3678 -25.2705 -25.2192 + -9.5679 -9.0381 -8.9345 -8.7693 2.3937 2.6159 3.0889 3.5572 + 3.7999 4.0408 4.3799 4.4842 5.2656 6.2438 6.4356 6.8655 + 10.1653 10.3696 10.6341 10.7508 11.4499 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3636 0.6060-0.1907 ( 2769 PWs) bands (ev): + + -48.9870 -48.9617 -25.5719 -25.4965 -25.4019 -25.3633 -25.2708 -25.2210 + -9.6124 -9.0430 -8.9250 -8.7918 2.4648 2.6879 3.0458 3.4015 + 3.7370 4.1071 4.4654 4.8163 5.1926 6.1843 6.4594 6.7967 + 10.1625 10.3308 10.6750 10.7818 11.4322 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1818 0.7878-0.1907 ( 2771 PWs) bands (ev): + + -48.9877 -48.9625 -25.5627 -25.4893 -25.3807 -25.3412 -25.2722 -25.2321 + -9.7983 -9.1299 -8.9721 -8.8532 2.5269 3.0016 3.1049 3.3991 + 3.7257 4.4512 4.7372 5.0595 5.8023 5.8567 6.4119 6.4918 + 10.2685 10.3334 10.7037 10.8043 11.3708 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.4544-0.4848-0.1907 ( 2770 PWs) bands (ev): + + -48.9886 -48.9633 -25.5403 -25.4654 -25.3709 -25.3243 -25.2726 -25.2458 + -9.9207 -9.2327 -9.1900 -8.8918 2.3919 3.3591 3.4155 3.5854 + 4.0337 4.6306 4.8580 5.4308 5.6347 6.2712 6.3158 6.5047 + 10.1027 10.4818 10.6240 10.6714 11.0048 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.2726-0.3030-0.1907 ( 2761 PWs) bands (ev): + + -48.9891 -48.9639 -25.5194 -25.4358 -25.3838 -25.3208 -25.2707 -25.2527 + -9.9425 -9.4183 -9.1911 -8.9815 2.6703 3.0272 3.4597 3.5663 + 4.4303 4.8914 5.1277 5.5718 5.8783 6.2211 6.3962 6.6317 + 9.9736 10.1735 10.5071 10.7023 10.7776 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0908-0.1212-0.1907 ( 2768 PWs) bands (ev): + + -48.9890 -48.9638 -25.5245 -25.4443 -25.3785 -25.3210 -25.2713 -25.2514 + -9.9423 -9.3736 -9.1979 -8.9554 2.5433 3.1808 3.4482 3.5732 + 4.4398 4.7805 4.9476 5.5920 5.7869 6.2488 6.4333 6.5672 + 9.9683 10.3064 10.5326 10.6824 10.7841 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.9090 0.0606-0.1907 ( 2765 PWs) bands (ev): + + -48.9883 -48.9631 -25.5488 -25.4751 -25.3713 -25.3284 -25.2728 -25.2416 + -9.8924 -9.1890 -9.1322 -8.8680 2.3860 3.3180 3.3868 3.5362 + 3.8206 4.5720 4.8517 5.3109 5.6278 6.2257 6.2660 6.4803 + 10.1860 10.4958 10.6511 10.6982 11.1489 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4848 0.2424-0.0954 ( 2779 PWs) bands (ev): + + -48.9946 -48.9561 -25.5842 -25.4570 -25.3835 -25.3423 -25.2819 -25.2080 + -9.9164 -9.1398 -9.0492 -8.8072 2.4613 2.9252 3.0545 3.6648 + 4.0501 4.5066 4.8036 5.2171 5.5334 6.0020 6.4419 6.7131 + 10.0919 10.2989 10.6257 10.7827 10.9715 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3030 0.4242-0.0954 ( 2776 PWs) bands (ev): + + -48.9951 -48.9556 -25.5846 -25.4513 -25.3896 -25.3427 -25.2833 -25.2054 + -9.9079 -9.1257 -9.0750 -8.8063 2.4759 2.8085 3.0524 3.7546 + 4.1893 4.4925 4.7494 5.2358 5.3332 6.0786 6.4867 6.8232 + 10.0416 10.2434 10.6023 10.7505 10.9241 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1212 0.6060-0.0954 ( 2767 PWs) bands (ev): + + -48.9928 -48.9579 -25.5812 -25.4694 -25.3707 -25.3407 -25.2780 -25.2171 + -9.9296 -9.1756 -8.9694 -8.8325 2.5462 2.9762 3.2078 3.3499 + 3.8892 4.7999 4.8899 4.9806 5.7195 6.0715 6.2571 6.4095 + 10.2697 10.4684 10.6588 10.7877 11.2074 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0606 0.7878-0.0954 ( 2762 PWs) bands (ev): + + -48.9882 -48.9625 -25.5644 -25.4762 -25.3698 -25.3408 -25.2736 -25.2332 + -9.8748 -9.1777 -8.9906 -8.8700 2.4996 3.0732 3.3228 3.3329 + 3.9218 4.4557 4.8502 5.1295 5.7711 6.1669 6.2141 6.2947 + 10.3448 10.5119 10.6731 10.7312 11.4128 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.2120-0.4848-0.0954 ( 2770 PWs) bands (ev): + + -48.9827 -48.9681 -25.5307 -25.4774 -25.3864 -25.3524 -25.2663 -25.2460 + -9.6991 -9.2493 -9.0877 -8.8989 2.3913 2.8805 3.4428 3.8068 + 4.0376 4.1431 4.5335 5.2905 5.7194 6.0668 6.4566 6.6609 + 10.1431 10.2738 10.6008 10.6988 11.1397 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0302-0.3030-0.0954 ( 2774 PWs) bands (ev): + + -48.9813 -48.9695 -25.5194 -25.4815 -25.3891 -25.3569 -25.2631 -25.2494 + -9.6298 -9.3329 -9.0490 -8.9281 2.4542 2.7178 3.5191 3.7299 + 4.0505 4.3994 4.5030 5.1097 5.7123 6.0618 6.5149 6.7572 + 10.1187 10.2540 10.5600 10.6553 11.0971 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.8484-0.1212-0.0954 ( 2763 PWs) bands (ev): + + -48.9863 -48.9644 -25.5546 -25.4757 -25.3751 -25.3433 -25.2718 -25.2378 + -9.8283 -9.1568 -9.0685 -8.8664 2.4117 3.1994 3.3088 3.4114 + 3.9208 4.3475 4.7196 5.1788 5.8891 6.0895 6.2985 6.3697 + 10.2627 10.4230 10.6675 10.7460 11.3215 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.6666 0.0606-0.0954 ( 2762 PWs) bands (ev): + + -48.9915 -48.9592 -25.5776 -25.4735 -25.3673 -25.3400 -25.2764 -25.2226 + -9.9244 -9.1864 -8.9329 -8.8629 2.6525 2.8378 3.2945 3.3176 + 3.8892 4.7239 4.9305 5.0457 5.6568 6.1443 6.2015 6.3113 + 10.3628 10.5343 10.6532 10.7597 11.3484 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2424 0.2424 0.0000 ( 2767 PWs) bands (ev): + + -49.0018 -48.9512 -25.5922 -25.4044 -25.3752 -25.3169 -25.2896 -25.1990 + -10.2037 -9.2631 -9.1916 -8.8666 2.7779 2.9740 3.0811 3.6860 + 4.5563 5.0934 5.2496 5.5900 5.7398 5.9059 6.4388 6.8613 + 10.0106 10.1461 10.3432 10.7791 10.8015 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.0606 0.4242 0.0000 ( 2769 PWs) bands (ev): + + -48.9995 -48.9528 -25.5912 -25.4318 -25.3628 -25.3275 -25.2835 -25.2037 + -10.1372 -9.2506 -9.1181 -8.8366 2.5353 3.0693 3.2670 3.6489 + 4.2840 4.9118 5.1188 5.5365 5.5798 6.2158 6.2173 6.5703 + 10.1770 10.3918 10.4374 10.7033 10.9938 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1212 0.6060 0.0000 ( 2761 PWs) bands (ev): + + -48.9932 -48.9575 -25.5842 -25.4655 -25.3702 -25.3441 -25.2787 -25.2143 + -9.9368 -9.1766 -8.9603 -8.8325 2.5658 2.9335 3.2067 3.3440 + 3.9390 4.8268 4.8462 4.9388 5.8487 6.0718 6.1740 6.3917 + 10.2818 10.4753 10.6460 10.7924 11.2060 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3030 0.7878 0.0000 ( 2769 PWs) bands (ev): + + -48.9842 -48.9649 -25.5632 -25.4926 -25.3921 -25.3672 -25.2690 -25.2294 + -9.6257 -9.0629 -8.9385 -8.8495 2.5146 2.7201 3.1237 3.2649 + 4.0184 4.0626 4.4852 4.9198 5.2343 6.0936 6.5273 6.7068 + 10.2247 10.2620 10.6769 10.8427 11.4157 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.9696-0.4848 0.0000 ( 2790 PWs) bands (ev): + + -48.9742 -48.9742 -25.5275 -25.5275 -25.3913 -25.3913 -25.2496 -25.2496 + -9.2784 -9.2784 -8.8721 -8.8721 2.4254 2.4254 3.4737 3.4737 + 4.0638 4.0638 4.1792 4.1792 5.5503 5.5503 6.8863 6.8863 + 10.2721 10.2721 10.6800 10.6800 11.5292 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4848 0.4848 0.3814 ( 2774 PWs) bands (ev): + + -48.9815 -48.9669 -25.5492 -25.5113 -25.4076 -25.3723 -25.2595 -25.2366 + -9.4327 -9.1352 -8.9150 -8.8139 2.3942 2.5016 3.4220 3.5261 + 3.7721 4.0115 4.1279 4.4641 5.3974 6.0110 6.5848 6.9175 + 10.2157 10.4599 10.5212 10.7168 11.5136 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.6666 0.6666 0.3814 ( 2797 PWs) bands (ev): + + -48.9750 -48.9712 -25.5576 -25.5486 -25.4124 -25.4034 -25.2465 -25.2396 + -9.1268 -9.0517 -8.7621 -8.7407 2.6043 2.6267 2.9208 3.0970 + 3.2723 3.3575 4.0796 4.3091 5.2865 5.5378 6.8513 6.9298 + 10.4802 10.5309 10.7118 10.7863 11.9558 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8484 0.8484 0.3814 ( 2793 PWs) bands (ev): + + -48.9771 -48.9696 -25.5574 -25.5392 -25.4130 -25.3950 -25.2508 -25.2373 + -9.2070 -9.0566 -8.7982 -8.7532 2.4916 2.5213 3.1024 3.3139 + 3.4012 3.5023 3.9630 4.3866 5.2502 5.7029 6.7802 6.9394 + 10.4153 10.5230 10.6452 10.7827 11.8597 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.0302 1.0302 0.3814 ( 2774 PWs) bands (ev): + + -48.9837 -48.9659 -25.5422 -25.4934 -25.4026 -25.3590 -25.2634 -25.2384 + -9.5645 -9.2001 -8.9869 -8.8564 2.4280 2.5600 3.5231 3.5948 + 3.8017 4.3291 4.5084 4.5425 5.5307 6.1253 6.4697 6.8884 + 10.1202 10.4115 10.4809 10.6804 11.2920 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2424-0.2424 0.3814 ( 2766 PWs) bands (ev): + + -48.9892 -48.9639 -25.5176 -25.4322 -25.3863 -25.3208 -25.2705 -25.2531 + -9.9418 -9.4342 -9.1874 -8.9918 2.7714 2.9157 3.4644 3.5633 + 4.4182 4.9063 5.3049 5.4807 5.9127 6.2497 6.3398 6.6602 + 10.0255 10.0713 10.5039 10.6820 10.8768 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.0606-0.0606 0.3814 ( 2750 PWs) bands (ev): + + -48.9921 -48.9632 -25.5013 -25.3819 -25.3776 -25.3046 -25.2714 -25.2701 + -10.1557 -9.5908 -9.2946 -9.0743 3.2240 3.2658 3.3757 3.4373 + 4.9769 5.0352 5.6487 5.8482 5.8770 5.9716 6.8633 6.8956 + 9.4278 9.7568 10.8486 10.8569 11.2701 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1212 0.1212 0.3814 ( 2763 PWs) bands (ev): + + -48.9915 -48.9633 -25.5048 -25.3947 -25.3793 -25.3063 -25.2714 -25.2662 + -10.1107 -9.5568 -9.2724 -9.0567 3.0862 3.1757 3.4001 3.4927 + 4.8274 5.0214 5.7318 5.7505 5.7862 6.1213 6.6770 6.7928 + 9.6060 9.8469 10.7426 10.7852 11.1100 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3030 0.3030 0.3814 ( 2772 PWs) bands (ev): + + -48.9876 -48.9644 -25.5257 -25.4531 -25.3914 -25.3324 -25.2690 -25.2468 + -9.8265 -9.3561 -9.1277 -8.9488 2.6266 2.7779 3.5081 3.5797 + 4.1933 4.7756 5.0222 5.2134 5.8270 6.2490 6.2839 6.7523 + 10.0441 10.2464 10.4611 10.6679 10.9072 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5454 0.6666-0.0954 ( 2782 PWs) bands (ev): + + -48.9807 -48.9661 -25.5706 -25.5262 -25.4115 -25.3933 -25.2603 -25.2262 + -9.3061 -8.9907 -8.8189 -8.7351 2.4254 2.6982 2.8240 3.2150 + 3.5182 3.7559 4.1504 4.4585 4.9181 5.7242 6.7826 7.0353 + 10.2676 10.4915 10.6660 10.8876 11.7913 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3636 0.8484-0.0954 ( 2786 PWs) bands (ev): + + -48.9817 -48.9671 -25.5532 -25.5040 -25.3988 -25.3716 -25.2633 -25.2353 + -9.5194 -9.0867 -8.9388 -8.8355 2.4396 2.6036 3.2806 3.4202 + 3.8183 3.9283 4.4602 4.8069 5.1626 6.0061 6.6267 6.8316 + 10.2136 10.2913 10.6516 10.7923 11.4690 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1818 1.0302-0.0954 ( 2771 PWs) bands (ev): + + -48.9832 -48.9686 -25.5170 -25.4619 -25.3815 -25.3445 -25.2675 -25.2518 + -9.7801 -9.3564 -9.1367 -8.9435 2.4411 3.0364 3.4631 3.7420 + 4.2571 4.4349 4.6641 5.4457 5.9624 6.0716 6.4012 6.5952 + 10.0704 10.2856 10.5826 10.6939 10.9086 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.4544-0.2424-0.0954 ( 2757 PWs) bands (ev): + + -48.9844 -48.9698 -25.4759 -25.4172 -25.3783 -25.3376 -25.2684 -25.2646 + -9.9437 -9.6251 -9.2177 -9.0782 2.8114 3.3395 3.4637 3.4930 + 4.7283 4.9549 5.3682 5.7490 5.7617 6.2734 6.6299 6.6463 + 9.7131 10.0643 10.6143 10.6678 10.8413 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.2726-0.0606-0.0954 ( 2759 PWs) bands (ev): + + -48.9846 -48.9700 -25.4669 -25.4080 -25.3792 -25.3402 -25.2680 -25.2661 + -9.9668 -9.6710 -9.2258 -9.1059 2.9720 3.2708 3.4584 3.4845 + 4.8128 4.9693 5.5794 5.7739 5.7962 6.1226 6.7118 6.7526 + 9.6594 9.8786 10.6791 10.8041 10.8824 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.0908 0.1212-0.0954 ( 2763 PWs) bands (ev): + + -48.9837 -48.9691 -25.5026 -25.4460 -25.3785 -25.3390 -25.2683 -25.2573 + -9.8495 -9.4612 -9.1739 -8.9916 2.5338 3.1810 3.4666 3.6573 + 4.4398 4.7652 4.8031 5.5750 5.9011 6.2811 6.4238 6.5266 + 9.9566 10.3037 10.5685 10.6611 10.7627 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.9090 0.3030-0.0954 ( 2772 PWs) bands (ev): + + -48.9821 -48.9676 -25.5429 -25.4916 -25.3925 -25.3618 -25.2648 -25.2403 + -9.6105 -9.1551 -9.0221 -8.8618 2.3901 2.7311 3.3880 3.6929 + 3.8906 3.9694 4.4567 5.0879 5.4177 6.0562 6.5451 6.7396 + 10.1837 10.2720 10.6257 10.7390 11.3352 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4848 0.4848-0.0000 ( 2776 PWs) bands (ev): + + -48.9888 -48.9596 -25.5833 -25.4893 -25.4045 -25.3725 -25.2761 -25.2097 + -9.5953 -9.0072 -8.9414 -8.7406 2.3501 2.6461 2.8989 3.8764 + 4.0016 4.0223 4.1447 4.4415 5.0765 6.1657 6.4916 6.9969 + 10.0993 10.3865 10.5524 10.8733 11.4089 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3030 0.6666-0.0000 ( 2778 PWs) bands (ev): + + -48.9880 -48.9611 -25.5775 -25.4868 -25.3924 -25.3639 -25.2745 -25.2179 + -9.6883 -9.0601 -8.8918 -8.8298 2.6027 2.7862 2.8424 3.2654 + 3.9979 4.2130 4.6356 4.7697 5.2178 6.2019 6.3761 6.7432 + 10.1669 10.3052 10.6707 10.8771 11.3664 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1212 0.8484-0.0000 ( 2763 PWs) bands (ev): + + -48.9857 -48.9651 -25.5546 -25.4713 -25.3748 -25.3486 -25.2716 -25.2376 + -9.8198 -9.1548 -9.0753 -8.8712 2.4048 3.2017 3.3252 3.3894 + 4.0991 4.1752 4.6905 5.1795 6.0088 6.0905 6.2798 6.2978 + 10.2746 10.4173 10.6654 10.7408 11.3370 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0606 1.0302-0.0000 ( 2766 PWs) bands (ev): + + -48.9818 -48.9706 -25.5114 -25.4470 -25.3755 -25.3466 -25.2688 -25.2548 + -9.8340 -9.4029 -9.1772 -8.9620 2.4284 3.3175 3.4269 3.7620 + 4.3804 4.3981 4.8125 5.5109 5.8505 6.3395 6.3533 6.4767 + 10.0047 10.4093 10.5970 10.6344 10.8805 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.2120-0.2424-0.0000 ( 2762 PWs) bands (ev): + + -48.9766 -48.9766 -25.4615 -25.4615 -25.3659 -25.3659 -25.2634 -25.2634 + -9.6843 -9.6843 -9.0984 -9.0984 2.8332 2.8332 3.5734 3.5734 + 4.5864 4.5864 5.3612 5.3612 6.1672 6.1672 6.4786 6.4786 + 10.0448 10.0448 10.6112 10.6112 10.8836 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.5454-0.5454-0.5722 ( 2794 PWs) bands (ev): + + -48.9737 -48.9737 -25.5391 -25.5391 -25.3985 -25.3985 -25.2467 -25.2467 + -9.1937 -9.1937 -8.8205 -8.8205 2.4250 2.4250 3.3322 3.3322 + 3.7516 3.7516 4.2356 4.2356 5.3806 5.3806 6.9549 6.9549 + 10.3196 10.3196 10.7483 10.7483 11.7190 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3636-0.3636-0.5722 ( 2776 PWs) bands (ev): + + -48.9754 -48.9754 -25.4973 -25.4973 -25.3757 -25.3757 -25.2569 -25.2569 + -9.4827 -9.4827 -8.9892 -8.9892 2.5639 2.5639 3.6262 3.6262 + 4.2433 4.2433 4.7808 4.7808 5.8786 5.8786 6.6920 6.6920 + 10.1761 10.1761 10.5971 10.5971 11.1040 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1818-0.1818-0.5722 ( 2760 PWs) bands (ev): + + -48.9770 -48.9770 -25.4433 -25.4433 -25.3659 -25.3659 -25.2654 -25.2654 + -9.7668 -9.7668 -9.1419 -9.1419 2.9871 2.9871 3.5294 3.5294 + 4.7563 4.7563 5.5607 5.5607 6.1028 6.1028 6.5843 6.5843 + 9.8953 9.8953 10.6634 10.6634 10.9588 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + k =-1.4544-1.4544-0.5722 ( 2756 PWs) bands (ev): + + -48.9777 -48.9777 -25.4033 -25.4032 -25.3818 -25.3818 -25.2665 -25.2665 + -9.8821 -9.8821 -9.2019 -9.2019 3.3279 3.3279 3.3876 3.3876 + 5.0440 5.0440 5.7331 5.7331 5.8350 5.8350 6.9875 6.9875 + 9.5377 9.5377 10.8611 10.8611 11.3878 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 + + the Fermi energy is 8.2941 ev + +! total energy = -403.74196501 Ry + estimated scf accuracy < 4.6E-12 Ry + smearing contrib. (-TS) = 0.00000000 Ry + internal energy E=F+TS = -403.74196501 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -160.07667022 Ry + hartree contribution = 101.11238077 Ry + xc contribution = -65.03032453 Ry + ewald contribution = -243.32278521 Ry + one-center paw contrib. = -36.42456581 Ry + -> PAW hartree energy AE = 0.00000000 Ry + -> PAW hartree energy PS = 0.00000000 Ry + -> PAW xc energy AE = 0.00000000 Ry + -> PAW xc energy PS = 0.00000000 Ry + -> total E_H with PAW = 101.11238077 Ry + -> total E_XC with PAW = -65.03032453 Ry + + convergence has been achieved in 15 iterations + + negative rho (up, down): 2.100E-03 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 + atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 3 type 2 force = -0.00000000 0.00000000 -0.00227633 + atom 4 type 2 force = 0.00000000 0.00000000 -0.00227633 + atom 5 type 2 force = 0.00000000 0.00000000 0.00227633 + atom 6 type 2 force = 0.00000000 0.00000000 0.00227633 + The non-local contrib. to forces + atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000 + atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 3 type 2 force = 0.00000000 -0.00000000 -0.32011952 + atom 4 type 2 force = -0.00000000 -0.00000000 -0.32011952 + atom 5 type 2 force = 0.00000000 0.00000000 0.32011952 + atom 6 type 2 force = 0.00000000 0.00000000 0.32011952 + The ionic contribution to forces + atom 1 type 1 force = -0.00000000 -0.00000000 0.00000076 + atom 2 type 1 force = -0.00000000 0.00000000 -0.00000131 + atom 3 type 2 force = -0.00000000 -0.00000000 4.10351637 + atom 4 type 2 force = 0.00000000 -0.00000000 4.10351505 + atom 5 type 2 force = 0.00000000 -0.00000000 -4.10351528 + atom 6 type 2 force = 0.00000000 0.00000000 -4.10351559 + The local contribution to forces + atom 1 type 1 force = 0.00000000 0.00000000 -0.00000000 + atom 2 type 1 force = -0.00000000 0.00000000 -0.00000000 + atom 3 type 2 force = -0.00000000 0.00000000 -3.78829102 + atom 4 type 2 force = -0.00000000 0.00000000 -3.78829854 + atom 5 type 2 force = 0.00000000 0.00000000 3.78829854 + atom 6 type 2 force = 0.00000000 0.00000000 3.78829854 + The core correction contribution to forces + atom 1 type 1 force = 0.00000000 0.00000000 -0.00000000 + atom 2 type 1 force = 0.00000000 -0.00000000 -0.00000000 + atom 3 type 2 force = 0.00000000 0.00000000 0.00262513 + atom 4 type 2 force = 0.00000000 -0.00000000 0.00262511 + atom 5 type 2 force = -0.00000000 0.00000000 -0.00262511 + atom 6 type 2 force = -0.00000000 0.00000000 -0.00262511 + The Hubbard contrib. to forces + atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 + atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 + atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 + atom 6 type 2 force = 0.00000000 0.00000000 0.00000000 + The SCF correction term to forces + atom 1 type 1 force = -0.00000000 0.00000000 -0.00000000 + atom 2 type 1 force = -0.00000000 0.00000000 0.00000000 + atom 3 type 2 force = 0.00000000 0.00000000 -0.00000083 + atom 4 type 2 force = 0.00000000 0.00000000 -0.00000083 + atom 5 type 2 force = -0.00000000 -0.00000000 0.00000083 + atom 6 type 2 force = -0.00000000 -0.00000000 0.00000083 + + Total force = 0.004553 Total SCF correction = 0.000002 + + + Computing stress (Cartesian axis) and pressure + + + negative rho (up, down): 2.100E-03 0.000E+00 + total stress (Ry/bohr**3) (kbar) P= -28.09 + -0.00018650 0.00000000 0.00000000 -27.44 0.00 0.00 + 0.00000000 -0.00018650 0.00000000 0.00 -27.44 0.00 + -0.00000000 0.00000000 -0.00019995 -0.00 0.00 -29.41 + + kinetic stress (kbar) 24754.58 -0.00 -0.00 + -0.00 24754.58 -0.00 + -0.00 -0.00 24704.89 + + local stress (kbar) -5594.84 0.00 0.00 + 0.00 -5594.84 -0.00 + 0.00 -0.00 -20903.89 + + nonloc. stress (kbar) 7227.47 0.00 0.00 + 0.00 7227.47 0.00 + 0.00 0.00 7213.59 + + hartree stress (kbar) 8648.69 -0.00 -0.00 + -0.00 8648.69 -0.00 + -0.00 -0.00 14746.73 + + exc-cor stress (kbar) -3414.20 -0.00 0.00 + -0.00 -3414.20 0.00 + 0.00 0.00 -3412.74 + + corecor stress (kbar) -2854.51 0.00 -0.00 + 0.00 -2854.51 0.00 + -0.00 0.00 -2854.40 + + ewald stress (kbar) -28794.61 0.00 -0.00 + 0.00 -28794.61 -0.00 + -0.00 -0.00 -19523.60 + + hubbard stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + DFT-D stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + XDM stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + dft-nl stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + TS-vdW stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + MDB stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + 3D-RISM stress (kbar) 0.00 0.00 0.00 + 0.00 0.00 0.00 + 0.00 0.00 0.00 + + + Writing all to output data dir ./out/TiO2.save/ : + XML data file, charge density, pseudopotentials, collected wavefunctions + + init_run : 1.53s CPU 1.59s WALL ( 1 calls) + electrons : 33.68s CPU 34.87s WALL ( 1 calls) + forces : 0.23s CPU 0.23s WALL ( 1 calls) + stress : 0.72s CPU 0.73s WALL ( 1 calls) + + Called by init_run: + wfcinit : 0.77s CPU 0.79s WALL ( 1 calls) + wfcinit:atom : 0.01s CPU 0.01s WALL ( 21 calls) + wfcinit:wfcr : 0.72s CPU 0.73s WALL ( 21 calls) + potinit : 0.27s CPU 0.30s WALL ( 1 calls) + hinit0 : 0.43s CPU 0.43s WALL ( 1 calls) + + Called by electrons: + c_bands : 26.84s CPU 27.77s WALL ( 15 calls) + sum_band : 4.50s CPU 4.71s WALL ( 15 calls) + v_of_rho : 1.21s CPU 1.28s WALL ( 16 calls) + v_h : 0.06s CPU 0.07s WALL ( 16 calls) + v_xc : 1.30s CPU 1.36s WALL ( 18 calls) + newd : 0.49s CPU 0.51s WALL ( 16 calls) + PAW_pot : 0.55s CPU 0.55s WALL ( 16 calls) + mix_rho : 0.08s CPU 0.08s WALL ( 15 calls) + + Called by c_bands: + init_us_2 : 0.39s CPU 0.40s WALL ( 693 calls) + cegterg : 24.62s CPU 25.54s WALL ( 315 calls) + + Called by sum_band: + sum_band:wei : 0.01s CPU 0.01s WALL ( 15 calls) + sum_band:loo : 3.84s CPU 4.03s WALL ( 15 calls) + sum_band:buf : 0.03s CPU 0.03s WALL ( 315 calls) + sum_band:ini : 0.17s CPU 0.18s WALL ( 315 calls) + sum_band:cal : 0.18s CPU 0.19s WALL ( 315 calls) + sum_band:bec : 0.00s CPU 0.00s WALL ( 315 calls) + addusdens : 0.50s CPU 0.52s WALL ( 15 calls) + 0.00s GPU ( 15 calls) + addusd:skk : 0.00s CPU 0.00s WALL ( 30 calls) + 0.00s GPU ( 30 calls) + + Called by *egterg: + cdiaghg : 0.97s CPU 1.00s WALL ( 1270 calls) + cegterg:over : 0.56s CPU 0.58s WALL ( 955 calls) + cegterg:upda : 0.33s CPU 0.34s WALL ( 955 calls) + cegterg:last : 0.62s CPU 0.62s WALL ( 681 calls) + h_psi : 22.00s CPU 22.86s WALL ( 1291 calls) + s_psi : 0.39s CPU 0.41s WALL ( 1291 calls) + g_psi : 0.07s CPU 0.08s WALL ( 955 calls) + + Called by h_psi: + h_psi:calbec : 0.63s CPU 0.65s WALL ( 1291 calls) + vloc_psi : 20.85s CPU 21.66s WALL ( 1291 calls) + add_vuspsi : 0.44s CPU 0.45s WALL ( 1291 calls) + + General routines + calbec : 1.00s CPU 1.04s WALL ( 1963 calls) + fft : 0.83s CPU 0.88s WALL ( 231 calls) + ffts : 0.16s CPU 0.16s WALL ( 31 calls) + fftw : 19.32s CPU 20.11s WALL ( 57605 calls) + interpolate : 0.22s CPU 0.22s WALL ( 16 calls) + + Parallel routines + + PAW routines + PAW_pot : 0.55s CPU 0.55s WALL ( 16 calls) + PAW_symme : 0.00s CPU 0.00s WALL ( 31 calls) + + PWSCF : 36.37s CPU 37.75s WALL + + + This run was terminated on: 15:17:41 12May2025 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------=