Add graphene with QE

README.md

@@ -15,6 +15,7 @@ Datasets of input files for Wannier functions.
 - `Si2`: Silicon valence and conduction bands
 - `Cu`: copper, metal
 - `graphene`: graphene, 2D material
+- `graphene_soc`: graphene, 2D material, with spin orbit coupling (SOC)
 - `MoS2`: molybdenum disulfide, 2D material
 - `Fe_collinear`: iron, collinear magnetic calculation
 - `Fe_soc`: iron, spin-orbit coupling (SOC) calculation

datasets/graphene/graphene.amn

@@ -1,3 +1,3 @@
 version https://git-lfs.github.com/spec/v1
-oid sha256:c3d503af5486a21ccf5867207570bfd74510b7aaabb8644518f88832e584b92c
-size 40555
+oid sha256:cc836ebf04a44d5371ee2106983a852d066a3250de8fc1e21405ffd625171903
+size 407124

datasets/graphene/graphene.eig

@@ -1,3 +1,3 @@
 version https://git-lfs.github.com/spec/v1
-oid sha256:7641b659905554f8e878dbce1ac5a3ba984d6b00ab57041fd13284776abf2a9f
-size 5130
+oid sha256:19b63b207b4c98400aa101ad413702db7c3dca631b5352a661d9620caecd6902
+size 47385

datasets/graphene/graphene.mmn

@@ -1,3 +1,3 @@
 version https://git-lfs.github.com/spec/v1
-oid sha256:ae1137ed4eeb55b3720ebc1f43f3badc600b91cdeb85df2d85916d10b89a9eeb
-size 762555
+oid sha256:56dcfe7551dabf9c95053e23c45aea083bc1536eb27aa7921186bf20ba85b030
+size 5427747

datasets/graphene/graphene.win

@@ -1,46 +1,128 @@
-! Generated by DFTK.jl at 2022-09-02T09:45:08.815
+num_bands         =   15
+num_wann          =   5
 
-num_wann             =   5
-num_bands            =   15
-num_iter             =   200
-dis_win_max          =   19.0
-dis_froz_max         =   0.1
-dis_num_iter         =   300
-dis_mix_ratio        =   1.0
-wannier_plot_format  =   cube
-wannier_plot_supercell =   5
-write_xyz            =   true
-translate_home_cell  =   true
-wvfn_formatted = True
-wannier_plot   = True
+dis_froz_max      =  2
+dis_num_iter      =  1000
+num_iter          =  1000
+conv_tol =   1.0000000000d-8
+conv_window = 3
 
-!!!!!!!!!!!!!!!!!!!! System
+fermi_energy = -0.4838
 
+guiding_centres = true
 
-begin unit_cell_cart
-bohr
-  4.990767   0.000000   0.000000
- -2.495383   4.322131   0.000000
-  0.000000   0.000000  18.897261
-end unit_cell_cart
+bands_plot = true
+
+begin kpoint_path
+G 0.0000000000     0.0000000000     0.0000000000  M 0.5000000000    -0.5000000000     0.0000000000
+M 0.5000000000    -0.5000000000     0.0000000000  K 0.6666666667    -0.3333333333     0.0000000000
+K 0.6666666667    -0.3333333333     0.0000000000  G 0.0000000000     0.0000000000     0.0000000000
+end kpoint_path
+
+# wannier_plot = true
+wannier_plot_supercell = 3
+wvfn_formatted = true
 
 begin atoms_frac
-C    0.000000   0.000000   0.000000
-C    0.333333   0.666667   0.000000
+C    0.0000000000    0.0000000000    0.0
+C    0.3333333333    0.6666666667    0.0
 end atoms_frac
 
-!!!!!!!!!!!!!!!!!!!! k_points
+begin projections
+C:pz
+f=0.16666667,0.33333333,0.0:s
+f=0.66666667,0.83333333,0.0:s
+f=0.16666667,0.83333333,0.0:s
+end projections
+
+begin unit_cell_cart
+  2.1304215583   -1.2299994602    0.0000000000
+  0.0000000000    2.4599989204    0.0000000000
+  0.0000000000    0.0000000000   10.0000000000
+end unit_cell_cart
 
-mp_grid : 3 3 1
+mp_grid      = 9 9 1
 
 begin kpoints
-0.00000000 0.00000000 0.00000000
-0.33333333 0.00000000 0.00000000
-0.33333333 0.33333333 0.00000000
--0.33333333 0.00000000 0.00000000
--0.33333333 -0.33333333 0.00000000
-0.33333333 -0.33333333 0.00000000
--0.33333333 0.33333333 0.00000000
-0.00000000 -0.33333333 0.00000000
-0.00000000 0.33333333 0.00000000
+  0.00000000  0.00000000  0.00000000  1.234568e-02
+  0.00000000  0.11111111  0.00000000  1.234568e-02
+  0.00000000  0.22222222  0.00000000  1.234568e-02
+  0.00000000  0.33333333  0.00000000  1.234568e-02
+  0.00000000  0.44444444  0.00000000  1.234568e-02
+  0.00000000  0.55555556  0.00000000  1.234568e-02
+  0.00000000  0.66666667  0.00000000  1.234568e-02
+  0.00000000  0.77777778  0.00000000  1.234568e-02
+  0.00000000  0.88888889  0.00000000  1.234568e-02
+  0.11111111  0.00000000  0.00000000  1.234568e-02
+  0.11111111  0.11111111  0.00000000  1.234568e-02
+  0.11111111  0.22222222  0.00000000  1.234568e-02
+  0.11111111  0.33333333  0.00000000  1.234568e-02
+  0.11111111  0.44444444  0.00000000  1.234568e-02
+  0.11111111  0.55555556  0.00000000  1.234568e-02
+  0.11111111  0.66666667  0.00000000  1.234568e-02
+  0.11111111  0.77777778  0.00000000  1.234568e-02
+  0.11111111  0.88888889  0.00000000  1.234568e-02
+  0.22222222  0.00000000  0.00000000  1.234568e-02
+  0.22222222  0.11111111  0.00000000  1.234568e-02
+  0.22222222  0.22222222  0.00000000  1.234568e-02
+  0.22222222  0.33333333  0.00000000  1.234568e-02
+  0.22222222  0.44444444  0.00000000  1.234568e-02
+  0.22222222  0.55555556  0.00000000  1.234568e-02
+  0.22222222  0.66666667  0.00000000  1.234568e-02
+  0.22222222  0.77777778  0.00000000  1.234568e-02
+  0.22222222  0.88888889  0.00000000  1.234568e-02
+  0.33333333  0.00000000  0.00000000  1.234568e-02
+  0.33333333  0.11111111  0.00000000  1.234568e-02
+  0.33333333  0.22222222  0.00000000  1.234568e-02
+  0.33333333  0.33333333  0.00000000  1.234568e-02
+  0.33333333  0.44444444  0.00000000  1.234568e-02
+  0.33333333  0.55555556  0.00000000  1.234568e-02
+  0.33333333  0.66666667  0.00000000  1.234568e-02
+  0.33333333  0.77777778  0.00000000  1.234568e-02
+  0.33333333  0.88888889  0.00000000  1.234568e-02
+  0.44444444  0.00000000  0.00000000  1.234568e-02
+  0.44444444  0.11111111  0.00000000  1.234568e-02
+  0.44444444  0.22222222  0.00000000  1.234568e-02
+  0.44444444  0.33333333  0.00000000  1.234568e-02
+  0.44444444  0.44444444  0.00000000  1.234568e-02
+  0.44444444  0.55555556  0.00000000  1.234568e-02
+  0.44444444  0.66666667  0.00000000  1.234568e-02
+  0.44444444  0.77777778  0.00000000  1.234568e-02
+  0.44444444  0.88888889  0.00000000  1.234568e-02
+  0.55555556  0.00000000  0.00000000  1.234568e-02
+  0.55555556  0.11111111  0.00000000  1.234568e-02
+  0.55555556  0.22222222  0.00000000  1.234568e-02
+  0.55555556  0.33333333  0.00000000  1.234568e-02
+  0.55555556  0.44444444  0.00000000  1.234568e-02
+  0.55555556  0.55555556  0.00000000  1.234568e-02
+  0.55555556  0.66666667  0.00000000  1.234568e-02
+  0.55555556  0.77777778  0.00000000  1.234568e-02
+  0.55555556  0.88888889  0.00000000  1.234568e-02
+  0.66666667  0.00000000  0.00000000  1.234568e-02
+  0.66666667  0.11111111  0.00000000  1.234568e-02
+  0.66666667  0.22222222  0.00000000  1.234568e-02
+  0.66666667  0.33333333  0.00000000  1.234568e-02
+  0.66666667  0.44444444  0.00000000  1.234568e-02
+  0.66666667  0.55555556  0.00000000  1.234568e-02
+  0.66666667  0.66666667  0.00000000  1.234568e-02
+  0.66666667  0.77777778  0.00000000  1.234568e-02
+  0.66666667  0.88888889  0.00000000  1.234568e-02
+  0.77777778  0.00000000  0.00000000  1.234568e-02
+  0.77777778  0.11111111  0.00000000  1.234568e-02
+  0.77777778  0.22222222  0.00000000  1.234568e-02
+  0.77777778  0.33333333  0.00000000  1.234568e-02
+  0.77777778  0.44444444  0.00000000  1.234568e-02
+  0.77777778  0.55555556  0.00000000  1.234568e-02
+  0.77777778  0.66666667  0.00000000  1.234568e-02
+  0.77777778  0.77777778  0.00000000  1.234568e-02
+  0.77777778  0.88888889  0.00000000  1.234568e-02
+  0.88888889  0.00000000  0.00000000  1.234568e-02
+  0.88888889  0.11111111  0.00000000  1.234568e-02
+  0.88888889  0.22222222  0.00000000  1.234568e-02
+  0.88888889  0.33333333  0.00000000  1.234568e-02
+  0.88888889  0.44444444  0.00000000  1.234568e-02
+  0.88888889  0.55555556  0.00000000  1.234568e-02
+  0.88888889  0.66666667  0.00000000  1.234568e-02
+  0.88888889  0.77777778  0.00000000  1.234568e-02
+  0.88888889  0.88888889  0.00000000  1.234568e-02
 end kpoints

datasets/graphene/inputs/{qe/bands.in → bands.in}

@@ -5,8 +5,7 @@
   max_seconds =   4.1040000000d+04
   outdir = './out/'
   prefix = 'gra'
-  pseudo_dir = '../../../../pseudo/SSSP_1.1.2_PBEsol_efficiency/'
-  restart_mode = 'from_scratch'
+  pseudo_dir = '../../../pseudo/SSSP_1.1.2_PBEsol_efficiency/'
   tprnfor = .true.
   tstress = .true.
   verbosity = 'high'

datasets/graphene/inputs/graphene.win

@@ -0,0 +1 @@
+../graphene.win

datasets/graphene/inputs/nscf.in

@@ -0,0 +1,124 @@
+&CONTROL
+  calculation = 'bands'
+  etot_conv_thr =   2.0000000000d-05
+  forc_conv_thr =   1.0000000000d-04
+  max_seconds =   4.1040000000d+04
+  outdir = './out/'
+  prefix = 'gra'
+  pseudo_dir = '../../../pseudo/SSSP_1.1.2_PBEsol_efficiency/'
+  tprnfor = .true.
+  tstress = .true.
+  verbosity = 'high'
+/
+&SYSTEM
+  degauss =   1.0000000000d-02
+  ecutrho =   360.0
+  ecutwfc =   45.0
+  ibrav = 0
+  nat = 2
+  nbnd = 15
+  noinv = .true.
+  nosym = .true.
+  ntyp = 1
+  occupations = 'smearing'
+  smearing = 'cold'
+/
+&ELECTRONS
+  conv_thr =   4.0000000000d-10
+  diago_full_acc = .true.
+  electron_maxstep = 80
+  mixing_beta =   4.0000000000d-01
+  startingpot = 'file'
+/
+ATOMIC_SPECIES
+C     12 C.pbesol-n-kjpaw_psl.1.0.0.UPF
+ATOMIC_POSITIONS crystal
+C         0.0000000000    0.0000000000    0.0
+C         0.3333333333    0.6666666667    0.0
+CELL_PARAMETERS angstrom
+    2.1304215583   -1.2299994602    0.0000000000
+    0.0000000000    2.4599989204    0.0000000000
+    0.0000000000    0.0000000000   10.0000000000
+K_POINTS crystal
+81
+  0.00000000  0.00000000  0.00000000  1.234568e-02
+  0.00000000  0.11111111  0.00000000  1.234568e-02
+  0.00000000  0.22222222  0.00000000  1.234568e-02
+  0.00000000  0.33333333  0.00000000  1.234568e-02
+  0.00000000  0.44444444  0.00000000  1.234568e-02
+  0.00000000  0.55555556  0.00000000  1.234568e-02
+  0.00000000  0.66666667  0.00000000  1.234568e-02
+  0.00000000  0.77777778  0.00000000  1.234568e-02
+  0.00000000  0.88888889  0.00000000  1.234568e-02
+  0.11111111  0.00000000  0.00000000  1.234568e-02
+  0.11111111  0.11111111  0.00000000  1.234568e-02
+  0.11111111  0.22222222  0.00000000  1.234568e-02
+  0.11111111  0.33333333  0.00000000  1.234568e-02
+  0.11111111  0.44444444  0.00000000  1.234568e-02
+  0.11111111  0.55555556  0.00000000  1.234568e-02
+  0.11111111  0.66666667  0.00000000  1.234568e-02
+  0.11111111  0.77777778  0.00000000  1.234568e-02
+  0.11111111  0.88888889  0.00000000  1.234568e-02
+  0.22222222  0.00000000  0.00000000  1.234568e-02
+  0.22222222  0.11111111  0.00000000  1.234568e-02
+  0.22222222  0.22222222  0.00000000  1.234568e-02
+  0.22222222  0.33333333  0.00000000  1.234568e-02
+  0.22222222  0.44444444  0.00000000  1.234568e-02
+  0.22222222  0.55555556  0.00000000  1.234568e-02
+  0.22222222  0.66666667  0.00000000  1.234568e-02
+  0.22222222  0.77777778  0.00000000  1.234568e-02
+  0.22222222  0.88888889  0.00000000  1.234568e-02
+  0.33333333  0.00000000  0.00000000  1.234568e-02
+  0.33333333  0.11111111  0.00000000  1.234568e-02
+  0.33333333  0.22222222  0.00000000  1.234568e-02
+  0.33333333  0.33333333  0.00000000  1.234568e-02
+  0.33333333  0.44444444  0.00000000  1.234568e-02
+  0.33333333  0.55555556  0.00000000  1.234568e-02
+  0.33333333  0.66666667  0.00000000  1.234568e-02
+  0.33333333  0.77777778  0.00000000  1.234568e-02
+  0.33333333  0.88888889  0.00000000  1.234568e-02
+  0.44444444  0.00000000  0.00000000  1.234568e-02
+  0.44444444  0.11111111  0.00000000  1.234568e-02
+  0.44444444  0.22222222  0.00000000  1.234568e-02
+  0.44444444  0.33333333  0.00000000  1.234568e-02
+  0.44444444  0.44444444  0.00000000  1.234568e-02
+  0.44444444  0.55555556  0.00000000  1.234568e-02
+  0.44444444  0.66666667  0.00000000  1.234568e-02
+  0.44444444  0.77777778  0.00000000  1.234568e-02
+  0.44444444  0.88888889  0.00000000  1.234568e-02
+  0.55555556  0.00000000  0.00000000  1.234568e-02
+  0.55555556  0.11111111  0.00000000  1.234568e-02
+  0.55555556  0.22222222  0.00000000  1.234568e-02
+  0.55555556  0.33333333  0.00000000  1.234568e-02
+  0.55555556  0.44444444  0.00000000  1.234568e-02
+  0.55555556  0.55555556  0.00000000  1.234568e-02
+  0.55555556  0.66666667  0.00000000  1.234568e-02
+  0.55555556  0.77777778  0.00000000  1.234568e-02
+  0.55555556  0.88888889  0.00000000  1.234568e-02
+  0.66666667  0.00000000  0.00000000  1.234568e-02
+  0.66666667  0.11111111  0.00000000  1.234568e-02
+  0.66666667  0.22222222  0.00000000  1.234568e-02
+  0.66666667  0.33333333  0.00000000  1.234568e-02
+  0.66666667  0.44444444  0.00000000  1.234568e-02
+  0.66666667  0.55555556  0.00000000  1.234568e-02
+  0.66666667  0.66666667  0.00000000  1.234568e-02
+  0.66666667  0.77777778  0.00000000  1.234568e-02
+  0.66666667  0.88888889  0.00000000  1.234568e-02
+  0.77777778  0.00000000  0.00000000  1.234568e-02
+  0.77777778  0.11111111  0.00000000  1.234568e-02
+  0.77777778  0.22222222  0.00000000  1.234568e-02
+  0.77777778  0.33333333  0.00000000  1.234568e-02
+  0.77777778  0.44444444  0.00000000  1.234568e-02
+  0.77777778  0.55555556  0.00000000  1.234568e-02
+  0.77777778  0.66666667  0.00000000  1.234568e-02
+  0.77777778  0.77777778  0.00000000  1.234568e-02
+  0.77777778  0.88888889  0.00000000  1.234568e-02
+  0.88888889  0.00000000  0.00000000  1.234568e-02
+  0.88888889  0.11111111  0.00000000  1.234568e-02
+  0.88888889  0.22222222  0.00000000  1.234568e-02
+  0.88888889  0.33333333  0.00000000  1.234568e-02
+  0.88888889  0.44444444  0.00000000  1.234568e-02
+  0.88888889  0.55555556  0.00000000  1.234568e-02
+  0.88888889  0.66666667  0.00000000  1.234568e-02
+  0.88888889  0.77777778  0.00000000  1.234568e-02
+  0.88888889  0.88888889  0.00000000  1.234568e-02

datasets/graphene/inputs/{qe/p2w.in → p2w.in}

@@ -2,8 +2,7 @@
   outdir = './out/'
   prefix = 'gra'
   seedname = 'graphene'
-  spn_formatted = .true.
-  write_unk = .true.
-  wvfn_formatted = .true.
+! write_unk = .true.
+! wvfn_formatted = .true.
 ! reduce_unk = .true.
 /

datasets/graphene/inputs/qe/graphene.win

@@ -1,56 +0,0 @@
-num_bands         =   15
-num_wann          =   5
-
-dis_froz_max      =  2
-dis_num_iter      =  1000
-num_iter          =  1000
-conv_tol =   1.0000000000d-8
-conv_window = 3
-
-fermi_energy = -0.4602
-
-guiding_centres = true
-
-bands_plot = true
-
-begin kpoint_path
-G 0.0000000000     0.0000000000     0.0000000000  M 0.5000000000    -0.5000000000     0.0000000000
-M 0.5000000000    -0.5000000000     0.0000000000  K 0.6666666667    -0.3333333333     0.0000000000
-K 0.6666666667    -0.3333333333     0.0000000000  G 0.0000000000     0.0000000000     0.0000000000
-end kpoint_path
-
-wannier_plot = true
-wannier_plot_supercell = 3
-wvfn_formatted = true
-
-begin atoms_frac
-C    0.0000000000    0.0000000000    0.0
-C    0.3333333333    0.6666666667    0.0
-end atoms_frac
-
-begin projections
-C:pz
-f=0.16666667,0.33333333,0.0:s
-f=0.66666667,0.83333333,0.0:s
-f=0.16666667,0.83333333,0.0:s
-end projections
-
-begin unit_cell_cart
-  2.1304215583   -1.2299994602    0.0000000000
-  0.0000000000    2.4599989204    0.0000000000
-  0.0000000000    0.0000000000   10.0000000000
-end unit_cell_cart
-
-mp_grid      = 3 3 1
-
-begin kpoints
-  0.00000000  0.00000000  0.00000000  1.111111e-01
-  0.00000000  0.33333333  0.00000000  1.111111e-01
-  0.00000000  0.66666667  0.00000000  1.111111e-01
-  0.33333333  0.00000000  0.00000000  1.111111e-01
-  0.33333333  0.33333333  0.00000000  1.111111e-01
-  0.33333333  0.66666667  0.00000000  1.111111e-01
-  0.66666667  0.00000000  0.00000000  1.111111e-01
-  0.66666667  0.33333333  0.00000000  1.111111e-01
-  0.66666667  0.66666667  0.00000000  1.111111e-01
-end kpoints

datasets/graphene/inputs/qe/nscf.in

@@ -1,53 +0,0 @@
-&CONTROL
-  calculation = 'nscf'
-  etot_conv_thr =   2.0000000000d-05
-  forc_conv_thr =   1.0000000000d-04
-  max_seconds =   4.1040000000d+04
-  outdir = './out/'
-  prefix = 'gra'
-  pseudo_dir = '../../../../pseudo/SSSP_1.1.2_PBEsol_efficiency/'
-  restart_mode = 'from_scratch'
-  tprnfor = .true.
-  tstress = .true.
-  verbosity = 'high'
-/
-&SYSTEM
-  degauss =   1.0000000000d-02
-  ecutrho =   360.0
-  ecutwfc =   45.0
-  ibrav = 0
-  nat = 2
-  nbnd = 15
-  noinv = .true.
-  nosym = .true.
-  ntyp = 1
-  occupations = 'smearing'
-  smearing = 'cold'
-/
-&ELECTRONS
-  conv_thr =   4.0000000000d-10
-  diago_full_acc = .true.
-  electron_maxstep = 80
-  mixing_beta =   4.0000000000d-01
-  startingpot = 'file'
-/
-ATOMIC_SPECIES
-C     12 C.pbesol-n-kjpaw_psl.1.0.0.UPF
-ATOMIC_POSITIONS crystal
-C         0.0000000000    0.0000000000    0.0
-C         0.3333333333    0.6666666667    0.0
-CELL_PARAMETERS angstrom
-    2.1304215583   -1.2299994602    0.0000000000
-    0.0000000000    2.4599989204    0.0000000000
-    0.0000000000    0.0000000000   10.0000000000
-K_POINTS crystal
-9
-  0.00000000  0.00000000  0.00000000  1.111111e-01
-  0.00000000  0.33333333  0.00000000  1.111111e-01
-  0.00000000  0.66666667  0.00000000  1.111111e-01
-  0.33333333  0.00000000  0.00000000  1.111111e-01
-  0.33333333  0.33333333  0.00000000  1.111111e-01
-  0.33333333  0.66666667  0.00000000  1.111111e-01
-  0.66666667  0.00000000  0.00000000  1.111111e-01
-  0.66666667  0.33333333  0.00000000  1.111111e-01
-  0.66666667  0.66666667  0.00000000  1.111111e-01

datasets/graphene/inputs/qe/proj.in

@@ -1,7 +0,0 @@
-&PROJWFC
-  deltae =   2.0000000000d-01
-! lsym = .true.
-  outdir = './out'
-  prefix = 'gra'
-  filproj = 'graphene'
-/

datasets/graphene/inputs/{qe/run.sh → run.sh}

@@ -11,21 +11,25 @@ P2WX=pw2wannier90.x
 
 F='scf'
 mpirun -n $NP $PWX -nk $NK -in $F.in > $F.out
+mv $F.out ../outputs/
 
 F='bands'
 mpirun -n $NP $PWX -nk $NK -in $F.in > $F.out
-
-F='proj'
-mpirun -n $NP projwfc.x -nk $NK -in $F.in > $F.out
+cp out/gra.xml ../outputs/qe_bands.xml
+mv $F.out ../outputs/
 
 F='nscf'
 mpirun -n $NP $PWX -nk $NK -in $F.in > $F.out
+mv $F.out ../outputs/
 
 F='graphene.win'
 mpirun -n $NP $W90X -pp $F
 
 F='p2w'
 mpirun -n $NP $P2WX -in $F.in > $F.out
+mv $F.out ../outputs/
 
-F='graphene.win'
+F='graphene'
 mpirun -n $NP $W90X $F
+mv $F.wout $F.nnkp ${F}_band.* $F.chk ../outputs/
+mv $F.amn $F.mmn $F.eig ../

datasets/graphene/inputs/{qe/scf.in → scf.in}

@@ -5,7 +5,7 @@
   max_seconds =   4.1040000000d+04
   outdir = './out/'
   prefix = 'gra'
-  pseudo_dir = '../../../../pseudo/SSSP_1.1.2_PBEsol_efficiency/'
+  pseudo_dir = '../../../pseudo/SSSP_1.1.2_PBEsol_efficiency/'
   tprnfor = .true.
   tstress = .true.
   verbosity = 'high'
@@ -16,7 +16,6 @@
   ecutwfc =   45.0
   ibrav = 0
   nat = 2
-  nosym = .false.
   ntyp = 1
   occupations = 'smearing'
   smearing = 'cold'
@@ -36,4 +35,4 @@ CELL_PARAMETERS angstrom
     0.0000000000    2.4599989204    0.0000000000
     0.0000000000    0.0000000000   10.0000000000
 K_POINTS automatic
-3 3 1 0 0 0
+9 9 1 0 0 0

datasets/graphene/outputs/graphene.chk

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:20cd9ff8ef3038bf6b8861f8e6e43ec8ff8d6e7a1f0be28ac085d580d8642f36
+size 396497

datasets/graphene/outputs/graphene.nnkp

@@ -1,3 +1,3 @@
 version https://git-lfs.github.com/spec/v1
-oid sha256:0bf877c980898ae358dd2a30aa0814bb3156689c88e7c3a91e49d5870f0a6929
-size 2911
+oid sha256:a44bb53a77025a37c5753c11e5e0a69a3c124d3fc3a6e96eb0593269328e3b80
+size 22748

datasets/graphene/outputs/graphene.wout

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:4cb24a5f1b049259427f82b126a06c6e6691e8769541730cf860c2b973a9001f
+size 35147

datasets/graphene/outputs/graphene_band.dat

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:21d65ee79ad5605832907dd449f5567f33c21d5bc4c747fd1b9823fc1045f1a1
+size 45225

datasets/graphene/outputs/graphene_band.gnu

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:8b4ea7fd00c74ee855a73bb37aa03a8e3fcdc3bf7d4e803b42e82ca9a62f7fe1
+size 308

datasets/graphene/outputs/graphene_band.kpt

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:680496dcb36e15e5c933a9ed87ea853ea0253bfc5bbe19ea6a6c6d944b680299
+size 11795

datasets/graphene/outputs/graphene_band.labelinfo.dat

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:2b1c2f427f67d6415fb9c4359d523af7ddd88d37eb4e3271c0553d620e56d73f
+size 436

datasets/graphene/outputs/nscf.out

@@ -0,0 +1,844 @@
+
+     Program PWSCF v.7.4 starts on 13Oct2025 at 22:55: 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
+     3854 MiB available memory on the printing compute node when the environment starts
+
+     Reading input from nscf.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 C.pbesol-n-kjpaw_psl.1.0.0.UPF: wavefunction(s)  2S 2P renormalized
+
+     Atomic positions and unit cell read from directory:
+     ./out/gra.save/
+
+
+     K-points division:     npool     =       8
+     Subspace diagonalization in iterative solution of the eigenvalue problem:
+     a serial algorithm will be used
+
+
+     G-vector sticks info
+     --------------------
+     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
+     Sum         535     265    121                40681    14337    4531
+
+     Using Slab Decomposition
+
+
+
+     bravais-lattice index     =            0
+     lattice parameter (alat)  =       4.6487  a.u.
+     unit-cell volume          =     353.6691 (a.u.)^3
+     number of atoms/cell      =            2
+     number of atomic types    =            1
+     number of electrons       =         8.00
+     number of Kohn-Sham states=           15
+     kinetic-energy cutoff     =      45.0000  Ry
+     charge density cutoff     =     360.0000  Ry
+     Exchange-correlation= SLA  PW   PSX  PSC
+                           (   1   4  10   8   0   0   0)
+
+     celldm(1)=   4.648724  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) = (   0.866025  -0.500000   0.000000 )  
+               a(2) = (   0.000000   1.000000   0.000000 )  
+               a(3) = (   0.000000   0.000000   4.065042 )  
+
+     reciprocal axes: (cart. coord. in units 2 pi/alat)
+               b(1) = (  1.154701  0.000000  0.000000 )  
+               b(2) = (  0.577350  1.000000 -0.000000 )  
+               b(3) = ( -0.000000  0.000000  0.246000 )  
+
+
+     PseudoPot. # 1 for C  read from file:
+     ../../../pseudo/SSSP_1.1.2_PBEsol_efficiency/C.pbesol-n-kjpaw_psl.1.0.0.UPF
+     MD5 check sum: 5f3a56537b2bcef3348431d8311bb923
+     Pseudo is Projector augmented-wave + core cor, Zval =  4.0
+     Generated using "atomic" code by A. Dal Corso  v.6.0 svn rev. 13079
+     Shape of augmentation charge: PSQ
+     Using radial grid of 1073 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
+     C                 4.00    12.00000     C ( 1.00)
+
+     No symmetry found
+
+
+                                    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 )
+
+
+   Cartesian axes
+
+     site n.     atom                  positions (alat units)
+         1        C      tau(   1) = (   0.0000000   0.0000000   0.0000000  )
+         2        C      tau(   2) = (   0.2886751   0.5000000   0.0000000  )
+
+   Crystallographic axes
+
+     site n.     atom                  positions (cryst. coord.)
+         1        C      tau(   1) = (  0.0000000  0.0000000  0.0000000  )
+         2        C      tau(   2) = (  0.3333333  0.6666667  0.0000000  )
+
+     number of k points=    81  Marzari-Vanderbilt smearing, width (Ry)=  0.0100
+                       cart. coord. in units 2pi/alat
+        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.0246914
+        k(    2) = (   0.0641500   0.1111111   0.0000000), wk =   0.0246914
+        k(    3) = (   0.1283001   0.2222222   0.0000000), wk =   0.0246914
+        k(    4) = (   0.1924501   0.3333333   0.0000000), wk =   0.0246914
+        k(    5) = (   0.2566001   0.4444444   0.0000000), wk =   0.0246914
+        k(    6) = (   0.3207502   0.5555556   0.0000000), wk =   0.0246914
+        k(    7) = (   0.3849002   0.6666667   0.0000000), wk =   0.0246914
+        k(    8) = (   0.4490502   0.7777778   0.0000000), wk =   0.0246914
+        k(    9) = (   0.5132002   0.8888889   0.0000000), wk =   0.0246914
+        k(   10) = (   0.1283001   0.0000000   0.0000000), wk =   0.0246914
+        k(   11) = (   0.1924501   0.1111111   0.0000000), wk =   0.0246914
+        k(   12) = (   0.2566001   0.2222222   0.0000000), wk =   0.0246914
+        k(   13) = (   0.3207501   0.3333333   0.0000000), wk =   0.0246914
+        k(   14) = (   0.3849002   0.4444444   0.0000000), wk =   0.0246914
+        k(   15) = (   0.4490502   0.5555556   0.0000000), wk =   0.0246914
+        k(   16) = (   0.5132002   0.6666667   0.0000000), wk =   0.0246914
+        k(   17) = (   0.5773503   0.7777778   0.0000000), wk =   0.0246914
+        k(   18) = (   0.6415003   0.8888889   0.0000000), wk =   0.0246914
+        k(   19) = (   0.2566001   0.0000000   0.0000000), wk =   0.0246914
+        k(   20) = (   0.3207501   0.1111111   0.0000000), wk =   0.0246914
+        k(   21) = (   0.3849002   0.2222222   0.0000000), wk =   0.0246914
+        k(   22) = (   0.4490502   0.3333333   0.0000000), wk =   0.0246914
+        k(   23) = (   0.5132002   0.4444444   0.0000000), wk =   0.0246914
+        k(   24) = (   0.5773503   0.5555556   0.0000000), wk =   0.0246914
+        k(   25) = (   0.6415003   0.6666667   0.0000000), wk =   0.0246914
+        k(   26) = (   0.7056503   0.7777778   0.0000000), wk =   0.0246914
+        k(   27) = (   0.7698004   0.8888889   0.0000000), wk =   0.0246914
+        k(   28) = (   0.3849002   0.0000000   0.0000000), wk =   0.0246914
+        k(   29) = (   0.4490502   0.1111111   0.0000000), wk =   0.0246914
+        k(   30) = (   0.5132002   0.2222222   0.0000000), wk =   0.0246914
+        k(   31) = (   0.5773503   0.3333333   0.0000000), wk =   0.0246914
+        k(   32) = (   0.6415003   0.4444444   0.0000000), wk =   0.0246914
+        k(   33) = (   0.7056503   0.5555556   0.0000000), wk =   0.0246914
+        k(   34) = (   0.7698004   0.6666667   0.0000000), wk =   0.0246914
+        k(   35) = (   0.8339504   0.7777778   0.0000000), wk =   0.0246914
+        k(   36) = (   0.8981004   0.8888889   0.0000000), wk =   0.0246914
+        k(   37) = (   0.5132002   0.0000000   0.0000000), wk =   0.0246914
+        k(   38) = (   0.5773503   0.1111111   0.0000000), wk =   0.0246914
+        k(   39) = (   0.6415003   0.2222222   0.0000000), wk =   0.0246914
+        k(   40) = (   0.7056503   0.3333333   0.0000000), wk =   0.0246914
+        k(   41) = (   0.7698004   0.4444444   0.0000000), wk =   0.0246914
+        k(   42) = (   0.8339504   0.5555556   0.0000000), wk =   0.0246914
+        k(   43) = (   0.8981004   0.6666667   0.0000000), wk =   0.0246914
+        k(   44) = (   0.9622504   0.7777778   0.0000000), wk =   0.0246914
+        k(   45) = (   1.0264005   0.8888889   0.0000000), wk =   0.0246914
+        k(   46) = (   0.6415003   0.0000000   0.0000000), wk =   0.0246914
+        k(   47) = (   0.7056503   0.1111111   0.0000000), wk =   0.0246914
+        k(   48) = (   0.7698004   0.2222222   0.0000000), wk =   0.0246914
+        k(   49) = (   0.8339504   0.3333333   0.0000000), wk =   0.0246914
+        k(   50) = (   0.8981004   0.4444444   0.0000000), wk =   0.0246914
+        k(   51) = (   0.9622505   0.5555556   0.0000000), wk =   0.0246914
+        k(   52) = (   1.0264005   0.6666667   0.0000000), wk =   0.0246914
+        k(   53) = (   1.0905505   0.7777778   0.0000000), wk =   0.0246914
+        k(   54) = (   1.1547005   0.8888889   0.0000000), wk =   0.0246914
+        k(   55) = (   0.7698004   0.0000000   0.0000000), wk =   0.0246914
+        k(   56) = (   0.8339504   0.1111111   0.0000000), wk =   0.0246914
+        k(   57) = (   0.8981004   0.2222222   0.0000000), wk =   0.0246914
+        k(   58) = (   0.9622505   0.3333333   0.0000000), wk =   0.0246914
+        k(   59) = (   1.0264005   0.4444444   0.0000000), wk =   0.0246914
+        k(   60) = (   1.0905505   0.5555556   0.0000000), wk =   0.0246914
+        k(   61) = (   1.1547005   0.6666667   0.0000000), wk =   0.0246914
+        k(   62) = (   1.2188506   0.7777778   0.0000000), wk =   0.0246914
+        k(   63) = (   1.2830006   0.8888889   0.0000000), wk =   0.0246914
+        k(   64) = (   0.8981004   0.0000000   0.0000000), wk =   0.0246914
+        k(   65) = (   0.9622505   0.1111111   0.0000000), wk =   0.0246914
+        k(   66) = (   1.0264005   0.2222222   0.0000000), wk =   0.0246914
+        k(   67) = (   1.0905505   0.3333333   0.0000000), wk =   0.0246914
+        k(   68) = (   1.1547005   0.4444444   0.0000000), wk =   0.0246914
+        k(   69) = (   1.2188506   0.5555556   0.0000000), wk =   0.0246914
+        k(   70) = (   1.2830006   0.6666667   0.0000000), wk =   0.0246914
+        k(   71) = (   1.3471506   0.7777778   0.0000000), wk =   0.0246914
+        k(   72) = (   1.4113007   0.8888889   0.0000000), wk =   0.0246914
+        k(   73) = (   1.0264005   0.0000000   0.0000000), wk =   0.0246914
+        k(   74) = (   1.0905505   0.1111111   0.0000000), wk =   0.0246914
+        k(   75) = (   1.1547005   0.2222222   0.0000000), wk =   0.0246914
+        k(   76) = (   1.2188506   0.3333333   0.0000000), wk =   0.0246914
+        k(   77) = (   1.2830006   0.4444444   0.0000000), wk =   0.0246914
+        k(   78) = (   1.3471506   0.5555556   0.0000000), wk =   0.0246914
+        k(   79) = (   1.4113007   0.6666667   0.0000000), wk =   0.0246914
+        k(   80) = (   1.4754507   0.7777778   0.0000000), wk =   0.0246914
+        k(   81) = (   1.5396007   0.8888889   0.0000000), wk =   0.0246914
+
+                       cryst. coord.
+        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.0246914
+        k(    2) = (  -0.0000000   0.1111111   0.0000000), wk =   0.0246914
+        k(    3) = (  -0.0000000   0.2222222   0.0000000), wk =   0.0246914
+        k(    4) = (   0.0000000   0.3333333   0.0000000), wk =   0.0246914
+        k(    5) = (  -0.0000000   0.4444444   0.0000000), wk =   0.0246914
+        k(    6) = (   0.0000000   0.5555556   0.0000000), wk =   0.0246914
+        k(    7) = (   0.0000000   0.6666667   0.0000000), wk =   0.0246914
+        k(    8) = (   0.0000000   0.7777778   0.0000000), wk =   0.0246914
+        k(    9) = (   0.0000000   0.8888889   0.0000000), wk =   0.0246914
+        k(   10) = (   0.1111111   0.0000000   0.0000000), wk =   0.0246914
+        k(   11) = (   0.1111111   0.1111111   0.0000000), wk =   0.0246914
+        k(   12) = (   0.1111111   0.2222222   0.0000000), wk =   0.0246914
+        k(   13) = (   0.1111111   0.3333333   0.0000000), wk =   0.0246914
+        k(   14) = (   0.1111111   0.4444444   0.0000000), wk =   0.0246914
+        k(   15) = (   0.1111111   0.5555556   0.0000000), wk =   0.0246914
+        k(   16) = (   0.1111111   0.6666667   0.0000000), wk =   0.0246914
+        k(   17) = (   0.1111111   0.7777778   0.0000000), wk =   0.0246914
+        k(   18) = (   0.1111111   0.8888889   0.0000000), wk =   0.0246914
+        k(   19) = (   0.2222222   0.0000000   0.0000000), wk =   0.0246914
+        k(   20) = (   0.2222222   0.1111111   0.0000000), wk =   0.0246914
+        k(   21) = (   0.2222222   0.2222222   0.0000000), wk =   0.0246914
+        k(   22) = (   0.2222222   0.3333333   0.0000000), wk =   0.0246914
+        k(   23) = (   0.2222222   0.4444444   0.0000000), wk =   0.0246914
+        k(   24) = (   0.2222222   0.5555556   0.0000000), wk =   0.0246914
+        k(   25) = (   0.2222222   0.6666667   0.0000000), wk =   0.0246914
+        k(   26) = (   0.2222222   0.7777778   0.0000000), wk =   0.0246914
+        k(   27) = (   0.2222222   0.8888889   0.0000000), wk =   0.0246914
+        k(   28) = (   0.3333333   0.0000000   0.0000000), wk =   0.0246914
+        k(   29) = (   0.3333333   0.1111111   0.0000000), wk =   0.0246914
+        k(   30) = (   0.3333333   0.2222222   0.0000000), wk =   0.0246914
+        k(   31) = (   0.3333333   0.3333333   0.0000000), wk =   0.0246914
+        k(   32) = (   0.3333333   0.4444444   0.0000000), wk =   0.0246914
+        k(   33) = (   0.3333333   0.5555556   0.0000000), wk =   0.0246914
+        k(   34) = (   0.3333333   0.6666667   0.0000000), wk =   0.0246914
+        k(   35) = (   0.3333333   0.7777778   0.0000000), wk =   0.0246914
+        k(   36) = (   0.3333333   0.8888889   0.0000000), wk =   0.0246914
+        k(   37) = (   0.4444444   0.0000000   0.0000000), wk =   0.0246914
+        k(   38) = (   0.4444444   0.1111111   0.0000000), wk =   0.0246914
+        k(   39) = (   0.4444444   0.2222222   0.0000000), wk =   0.0246914
+        k(   40) = (   0.4444444   0.3333333   0.0000000), wk =   0.0246914
+        k(   41) = (   0.4444444   0.4444444   0.0000000), wk =   0.0246914
+        k(   42) = (   0.4444444   0.5555556   0.0000000), wk =   0.0246914
+        k(   43) = (   0.4444444   0.6666667   0.0000000), wk =   0.0246914
+        k(   44) = (   0.4444444   0.7777778   0.0000000), wk =   0.0246914
+        k(   45) = (   0.4444444   0.8888889   0.0000000), wk =   0.0246914
+        k(   46) = (   0.5555556   0.0000000   0.0000000), wk =   0.0246914
+        k(   47) = (   0.5555556   0.1111111   0.0000000), wk =   0.0246914
+        k(   48) = (   0.5555556   0.2222222   0.0000000), wk =   0.0246914
+        k(   49) = (   0.5555556   0.3333333   0.0000000), wk =   0.0246914
+        k(   50) = (   0.5555556   0.4444444   0.0000000), wk =   0.0246914
+        k(   51) = (   0.5555556   0.5555556   0.0000000), wk =   0.0246914
+        k(   52) = (   0.5555556   0.6666667   0.0000000), wk =   0.0246914
+        k(   53) = (   0.5555556   0.7777778   0.0000000), wk =   0.0246914
+        k(   54) = (   0.5555556   0.8888889   0.0000000), wk =   0.0246914
+        k(   55) = (   0.6666667   0.0000000   0.0000000), wk =   0.0246914
+        k(   56) = (   0.6666667   0.1111111   0.0000000), wk =   0.0246914
+        k(   57) = (   0.6666667   0.2222222   0.0000000), wk =   0.0246914
+        k(   58) = (   0.6666667   0.3333333   0.0000000), wk =   0.0246914
+        k(   59) = (   0.6666667   0.4444444   0.0000000), wk =   0.0246914
+        k(   60) = (   0.6666667   0.5555556   0.0000000), wk =   0.0246914
+        k(   61) = (   0.6666667   0.6666667   0.0000000), wk =   0.0246914
+        k(   62) = (   0.6666667   0.7777778   0.0000000), wk =   0.0246914
+        k(   63) = (   0.6666667   0.8888889   0.0000000), wk =   0.0246914
+        k(   64) = (   0.7777778   0.0000000   0.0000000), wk =   0.0246914
+        k(   65) = (   0.7777778   0.1111111   0.0000000), wk =   0.0246914
+        k(   66) = (   0.7777778   0.2222222   0.0000000), wk =   0.0246914
+        k(   67) = (   0.7777778   0.3333333   0.0000000), wk =   0.0246914
+        k(   68) = (   0.7777778   0.4444444   0.0000000), wk =   0.0246914
+        k(   69) = (   0.7777778   0.5555556   0.0000000), wk =   0.0246914
+        k(   70) = (   0.7777778   0.6666667   0.0000000), wk =   0.0246914
+        k(   71) = (   0.7777778   0.7777778   0.0000000), wk =   0.0246914
+        k(   72) = (   0.7777778   0.8888889   0.0000000), wk =   0.0246914
+        k(   73) = (   0.8888889   0.0000000   0.0000000), wk =   0.0246914
+        k(   74) = (   0.8888889   0.1111111   0.0000000), wk =   0.0246914
+        k(   75) = (   0.8888889   0.2222222   0.0000000), wk =   0.0246914
+        k(   76) = (   0.8888889   0.3333333   0.0000000), wk =   0.0246914
+        k(   77) = (   0.8888889   0.4444444   0.0000000), wk =   0.0246914
+        k(   78) = (   0.8888889   0.5555556   0.0000000), wk =   0.0246914
+        k(   79) = (   0.8888889   0.6666667   0.0000000), wk =   0.0246914
+        k(   80) = (   0.8888889   0.7777778   0.0000000), wk =   0.0246914
+        k(   81) = (   0.8888889   0.8888889   0.0000000), wk =   0.0246914
+
+     Dense  grid:    40681 G-vectors     FFT dimensions: (  30,  30, 120)
+
+     Smooth grid:    14337 G-vectors     FFT dimensions: (  20,  20,  81)
+
+     Dynamical RAM for                 wfc:       0.41 MB
+
+     Dynamical RAM for     wfc (w. buffer):       0.41 MB
+
+     Dynamical RAM for           str. fact:       0.62 MB
+
+     Dynamical RAM for           local pot:       0.00 MB
+
+     Dynamical RAM for          nlocal pot:       0.44 MB
+
+     Dynamical RAM for                qrad:       0.44 MB
+
+     Dynamical RAM for          rho,v,vnew:       4.33 MB
+
+     Dynamical RAM for           G-vectors:       2.44 MB
+
+     Dynamical RAM for          h,s,v(r/c):       0.04 MB
+
+     Dynamical RAM for          <psi|beta>:       0.00 MB
+
+     Dynamical RAM for                 psi:       0.83 MB
+
+     Dynamical RAM for                hpsi:       0.83 MB
+
+     Dynamical RAM for                spsi:       0.83 MB
+
+     Dynamical RAM for      wfcinit/wfcrot:       0.83 MB
+
+     Dynamical RAM for           addusdens:       4.03 MB
+
+     Estimated static dynamical RAM per process >      14.04 MB
+
+     Estimated max dynamical RAM per process >      18.08 MB
+
+     Estimated total dynamical RAM >     144.61 MB
+
+     Check: negative core charge=   -0.000006
+
+     The potential is recalculated from file :
+     ./out/gra.save/charge-density
+
+
+     negative rho (up, down):  9.781E-05 0.000E+00
+     Starting wfcs are    8 randomized atomic wfcs +    7 random wfcs
+     Checking if some PAW data can be deallocated... 
+
+     Band Structure Calculation
+     Davidson diagonalization with overlap
+
+     Computing kpt #:     1  of    11 on this pool
+     total cpu time spent up to now is        1.1 secs
+
+     Computing kpt #:     2  of    11 on this pool
+     total cpu time spent up to now is        1.4 secs
+
+     Computing kpt #:     3  of    11 on this pool
+     total cpu time spent up to now is        1.6 secs
+
+     Computing kpt #:     4  of    11 on this pool
+     total cpu time spent up to now is        1.8 secs
+
+     Computing kpt #:     5  of    11 on this pool
+     total cpu time spent up to now is        2.1 secs
+
+     Computing kpt #:     6  of    11 on this pool
+     total cpu time spent up to now is        2.3 secs
+
+     Computing kpt #:     7  of    11 on this pool
+     total cpu time spent up to now is        2.6 secs
+
+     Computing kpt #:     8  of    11 on this pool
+     total cpu time spent up to now is        2.9 secs
+
+     Computing kpt #:     9  of    11 on this pool
+     total cpu time spent up to now is        3.2 secs
+
+     Computing kpt #:    10  of    11 on this pool
+     total cpu time spent up to now is        3.5 secs
+
+     Computing kpt #:    11  of    11 on this pool
+     total cpu time spent up to now is        3.6 secs
+
+     ethr =  5.00E-12,  avg # of iterations = 44.9
+
+     total cpu time spent up to now is        3.6 secs
+
+     End of band structure calculation
+
+          k = 0.0000 0.0000 0.0000 (  1733 PWs)   bands (ev):
+
+   -20.0508  -8.2029  -3.5120  -3.5120   2.6180   4.3044   5.2073   7.8421
+     7.8421  10.0687  11.0219  11.8747  12.2633  19.0072  21.7819
+
+          k = 0.0642 0.1111 0.0000 (  1775 PWs)   bands (ev):
+
+   -19.7581  -7.8521  -4.6306  -4.0930   3.0178   4.7000   5.5991   7.9196
+     9.0584  10.0329  10.4417  12.2677  12.7992  19.2280  22.2836
+
+          k = 0.1283 0.2222 0.0000 (  1795 PWs)   bands (ev):
+
+   -18.8855  -7.1897  -6.8175  -5.2619   4.2164   5.8693   6.7645   7.5685
+     7.7132  11.5328  12.0634  13.4138  14.3716  19.1739  22.0214
+
+          k = 0.1925 0.3333 0.0000 (  1796 PWs)   bands (ev):
+
+   -17.4533 -10.1337  -6.2921  -5.1785   4.4328   6.2016   7.2466   7.8695
+     8.7786  13.2221  15.2291  15.4255  15.8251  17.1665  18.1509
+
+          k = 0.2566 0.4444 0.0000 (  1810 PWs)   bands (ev):
+
+   -15.5319 -12.8986  -6.8606  -3.3138   1.7026   6.9578   8.9838  10.5353
+    11.4901  12.4254  13.6723  14.8552  15.4793  17.7231  18.2262
+
+          k = 0.3208 0.5556 0.0000 (  1810 PWs)   bands (ev):
+
+   -15.5319 -12.8986  -6.8606  -3.3138   1.7026   6.9578   8.9838  10.5353
+    11.4901  12.4254  13.6723  14.8552  15.4793  17.7231  18.2262
+
+          k = 0.3849 0.6667 0.0000 (  1796 PWs)   bands (ev):
+
+   -17.4533 -10.1337  -6.2921  -5.1785   4.4328   6.2016   7.2466   7.8695
+     8.7786  13.2221  15.2291  15.4255  15.8251  17.1665  18.1509
+
+          k = 0.4491 0.7778 0.0000 (  1795 PWs)   bands (ev):
+
+   -18.8855  -7.1897  -6.8175  -5.2619   4.2164   5.8693   6.7645   7.5685
+     7.7132  11.5328  12.0634  13.4138  14.3716  19.1739  22.0214
+
+          k = 0.5132 0.8889 0.0000 (  1775 PWs)   bands (ev):
+
+   -19.7581  -7.8521  -4.6306  -4.0930   3.0178   4.7000   5.5991   7.9196
+     9.0584  10.0329  10.4417  12.2677  12.7992  19.2280  22.2836
+
+          k = 0.1283 0.0000 0.0000 (  1775 PWs)   bands (ev):
+
+   -19.7581  -7.8521  -4.6306  -4.0930   3.0178   4.7000   5.5991   7.9196
+     9.0584  10.0329  10.4417  12.2677  12.7992  19.2280  22.2836
+
+          k = 0.1925 0.1111 0.0000 (  1797 PWs)   bands (ev):
+
+   -19.1755  -7.1587  -6.1870  -5.2554   3.8177   5.4871   6.3856   8.3586
+     8.5215  10.1553  11.1577  13.0434  14.2396  19.1236  22.0929
+
+          k = 0.2566 0.2222 0.0000 (  1793 PWs)   bands (ev):
+
+   -18.0230  -8.6468  -6.6522  -5.8123   5.4138   5.7063   7.0596   7.9397
+     8.6864  12.2808  12.4704  14.5564  16.7551  17.1912  20.4105
+
+          k = 0.3208 0.3333 0.0000 (  1806 PWs)   bands (ev):
+
+   -16.3371 -11.4240  -7.5372  -3.9675   2.8298   7.7797   8.3253   9.3288
+    10.3305  13.5648  13.9722  15.8981  16.1081  16.7354  17.9497
+
+          k = 0.3849 0.4444 0.0000 (  1807 PWs)   bands (ev):
+
+   -14.5568 -13.6077  -7.8384  -2.6131   1.0825   8.1629  10.8381  10.9679
+    11.6245  12.6269  13.3135  13.4103  15.0138  17.9185  18.2634
+
+          k = 0.4491 0.5556 0.0000 (  1806 PWs)   bands (ev):
+
+   -16.3371 -11.4240  -7.5372  -3.9675   2.8298   7.7797   8.3253   9.3288
+    10.3305  13.5648  13.9722  15.8981  16.1081  16.7354  17.9497
+
+          k = 0.5132 0.6667 0.0000 (  1793 PWs)   bands (ev):
+
+   -18.0230  -8.6468  -6.6522  -5.8123   5.4138   5.7063   7.0596   7.9397
+     8.6864  12.2808  12.4704  14.5564  16.7551  17.1912  20.4105
+
+          k = 0.5774 0.7778 0.0000 (  1797 PWs)   bands (ev):
+
+   -19.1755  -7.1587  -6.1870  -5.2554   3.8177   5.4871   6.3856   8.3586
+     8.5215  10.1553  11.1577  13.0434  14.2396  19.1236  22.0929
+
+          k = 0.6415 0.8889 0.0000 (  1775 PWs)   bands (ev):
+
+   -19.7581  -7.8521  -4.6306  -4.0930   3.0178   4.7000   5.5991   7.9196
+     9.0584  10.0329  10.4417  12.2677  12.7992  19.2280  22.2836
+
+          k = 0.2566 0.0000 0.0000 (  1795 PWs)   bands (ev):
+
+   -18.8855  -7.1897  -6.8175  -5.2619   4.2164   5.8693   6.7645   7.5685
+     7.7132  11.5328  12.0634  13.4138  14.3716  19.1739  22.0214
+
+          k = 0.3208 0.1111 0.0000 (  1793 PWs)   bands (ev):
+
+   -18.0230  -8.6468  -6.6522  -5.8123   5.4138   5.7063   7.0596   7.9397
+     8.6864  12.2808  12.4704  14.5564  16.7551  17.1912  20.4105
+
+          k = 0.3849 0.2222 0.0000 (  1799 PWs)   bands (ev):
+
+   -16.6148 -10.1516  -8.6977  -4.2167   3.4734   7.3976   8.8576   9.9034
+    10.9673  11.9182  12.8522  15.9332  16.3522  18.1914  18.6579
+
+          k = 0.4491 0.3333 0.0000 (  1821 PWs)   bands (ev):
+
+   -14.7485 -12.2887  -9.6972  -2.3213   1.2155  10.1095  10.4647  11.0398
+    12.5615  12.8368  12.9885  15.1605  15.9061  17.3002  17.8014
+
+          k = 0.5132 0.4444 0.0000 (  1821 PWs)   bands (ev):
+
+   -14.7485 -12.2887  -9.6972  -2.3213   1.2155  10.1095  10.4647  11.0398
+    12.5615  12.8368  12.9885  15.1605  15.9061  17.3002  17.8014
+
+          k = 0.5774 0.5556 0.0000 (  1799 PWs)   bands (ev):
+
+   -16.6148 -10.1516  -8.6977  -4.2167   3.4734   7.3976   8.8576   9.9034
+    10.9673  11.9182  12.8522  15.9332  16.3522  18.1914  18.6579
+
+          k = 0.6415 0.6667 0.0000 (  1793 PWs)   bands (ev):
+
+   -18.0230  -8.6468  -6.6522  -5.8123   5.4138   5.7063   7.0596   7.9397
+     8.6864  12.2808  12.4704  14.5564  16.7551  17.1912  20.4105
+
+          k = 0.7057 0.7778 0.0000 (  1795 PWs)   bands (ev):
+
+   -18.8855  -7.1897  -6.8175  -5.2619   4.2164   5.8693   6.7645   7.5685
+     7.7132  11.5328  12.0634  13.4138  14.3716  19.1739  22.0214
+
+          k = 0.7698 0.8889 0.0000 (  1797 PWs)   bands (ev):
+
+   -19.1755  -7.1587  -6.1870  -5.2554   3.8177   5.4871   6.3856   8.3586
+     8.5215  10.1553  11.1577  13.0434  14.2396  19.1236  22.0929
+
+          k = 0.3849 0.0000 0.0000 (  1796 PWs)   bands (ev):
+
+   -17.4533 -10.1337  -6.2921  -5.1785   4.4328   6.2016   7.2466   7.8695
+     8.7786  13.2221  15.2291  15.4255  15.8251  17.1665  18.1509
+
+          k = 0.4491 0.1111 0.0000 (  1806 PWs)   bands (ev):
+
+   -16.3371 -11.4240  -7.5372  -3.9675   2.8298   7.7797   8.3253   9.3288
+    10.3305  13.5648  13.9722  15.8981  16.1081  16.7354  17.9497
+
+          k = 0.5132 0.2222 0.0000 (  1821 PWs)   bands (ev):
+
+   -14.7485 -12.2887  -9.6972  -2.3213   1.2155  10.1095  10.4647  11.0398
+    12.5615  12.8368  12.9885  15.1605  15.9061  17.3002  17.8014
+
+          k = 0.5774 0.3333 0.0000 (  1827 PWs)   bands (ev):
+
+   -13.0672 -13.0672 -11.1665  -0.5028  -0.5028  10.0161  12.4397  12.4397
+    12.9407  14.6955  14.6955  15.0102  15.0102  15.1968  16.5651
+
+          k = 0.6415 0.4444 0.0000 (  1821 PWs)   bands (ev):
+
+   -14.7485 -12.2887  -9.6972  -2.3213   1.2155  10.1095  10.4647  11.0398
+    12.5615  12.8368  12.9885  15.1605  15.9061  17.3002  17.8014
+
+          k = 0.7057 0.5556 0.0000 (  1806 PWs)   bands (ev):
+
+   -16.3371 -11.4240  -7.5372  -3.9675   2.8298   7.7797   8.3253   9.3288
+    10.3305  13.5648  13.9722  15.8981  16.1081  16.7354  17.9497
+
+          k = 0.7698 0.6667 0.0000 (  1796 PWs)   bands (ev):
+
+   -17.4533 -10.1337  -6.2921  -5.1785   4.4328   6.2016   7.2466   7.8695
+     8.7786  13.2221  15.2291  15.4255  15.8251  17.1665  18.1509
+
+          k = 0.8340 0.7778 0.0000 (  1793 PWs)   bands (ev):
+
+   -18.0230  -8.6468  -6.6522  -5.8123   5.4138   5.7063   7.0596   7.9397
+     8.6864  12.2808  12.4704  14.5564  16.7551  17.1912  20.4105
+
+          k = 0.8981 0.8889 0.0000 (  1793 PWs)   bands (ev):
+
+   -18.0230  -8.6468  -6.6522  -5.8123   5.4138   5.7063   7.0596   7.9397
+     8.6864  12.2808  12.4704  14.5564  16.7551  17.1912  20.4105
+
+          k = 0.5132 0.0000 0.0000 (  1810 PWs)   bands (ev):
+
+   -15.5319 -12.8986  -6.8606  -3.3138   1.7026   6.9578   8.9838  10.5353
+    11.4901  12.4254  13.6723  14.8552  15.4793  17.7231  18.2262
+
+          k = 0.5774 0.1111 0.0000 (  1807 PWs)   bands (ev):
+
+   -14.5568 -13.6077  -7.8384  -2.6131   1.0825   8.1629  10.8381  10.9679
+    11.6245  12.6269  13.3135  13.4103  15.0138  17.9185  18.2634
+
+          k = 0.6415 0.2222 0.0000 (  1821 PWs)   bands (ev):
+
+   -14.7485 -12.2887  -9.6972  -2.3213   1.2155  10.1095  10.4647  11.0398
+    12.5615  12.8368  12.9885  15.1605  15.9061  17.3002  17.8014
+
+          k = 0.7057 0.3333 0.0000 (  1821 PWs)   bands (ev):
+
+   -14.7485 -12.2887  -9.6972  -2.3213   1.2155  10.1095  10.4647  11.0398
+    12.5615  12.8368  12.9885  15.1605  15.9061  17.3002  17.8014
+
+          k = 0.7698 0.4444 0.0000 (  1807 PWs)   bands (ev):
+
+   -14.5568 -13.6077  -7.8384  -2.6131   1.0825   8.1629  10.8381  10.9679
+    11.6245  12.6269  13.3135  13.4103  15.0138  17.9185  18.2634
+
+          k = 0.8340 0.5556 0.0000 (  1810 PWs)   bands (ev):
+
+   -15.5319 -12.8986  -6.8606  -3.3138   1.7026   6.9578   8.9838  10.5353
+    11.4901  12.4254  13.6723  14.8552  15.4793  17.7231  18.2262
+
+          k = 0.8981 0.6667 0.0000 (  1806 PWs)   bands (ev):
+
+   -16.3371 -11.4240  -7.5372  -3.9675   2.8298   7.7797   8.3253   9.3288
+    10.3305  13.5648  13.9722  15.8981  16.1081  16.7354  17.9497
+
+          k = 0.9623 0.7778 0.0000 (  1799 PWs)   bands (ev):
+
+   -16.6148 -10.1516  -8.6977  -4.2167   3.4734   7.3976   8.8576   9.9034
+    10.9673  11.9182  12.8522  15.9332  16.3522  18.1914  18.6579
+
+          k = 1.0264 0.8889 0.0000 (  1806 PWs)   bands (ev):
+
+   -16.3371 -11.4240  -7.5372  -3.9675   2.8298   7.7797   8.3253   9.3288
+    10.3305  13.5648  13.9722  15.8981  16.1081  16.7354  17.9497
+
+          k = 0.6415 0.0000 0.0000 (  1810 PWs)   bands (ev):
+
+   -15.5319 -12.8986  -6.8606  -3.3138   1.7026   6.9578   8.9838  10.5353
+    11.4901  12.4254  13.6723  14.8552  15.4793  17.7231  18.2262
+
+          k = 0.7057 0.1111 0.0000 (  1806 PWs)   bands (ev):
+
+   -16.3371 -11.4240  -7.5372  -3.9675   2.8298   7.7797   8.3253   9.3288
+    10.3305  13.5648  13.9722  15.8981  16.1081  16.7354  17.9497
+
+          k = 0.7698 0.2222 0.0000 (  1799 PWs)   bands (ev):
+
+   -16.6148 -10.1516  -8.6977  -4.2167   3.4734   7.3976   8.8576   9.9034
+    10.9673  11.9182  12.8522  15.9332  16.3522  18.1914  18.6579
+
+          k = 0.8340 0.3333 0.0000 (  1806 PWs)   bands (ev):
+
+   -16.3371 -11.4240  -7.5372  -3.9675   2.8298   7.7797   8.3253   9.3288
+    10.3305  13.5648  13.9722  15.8981  16.1081  16.7354  17.9497
+
+          k = 0.8981 0.4444 0.0000 (  1810 PWs)   bands (ev):
+
+   -15.5319 -12.8986  -6.8606  -3.3138   1.7026   6.9578   8.9838  10.5353
+    11.4901  12.4254  13.6723  14.8552  15.4793  17.7231  18.2262
+
+          k = 0.9623 0.5556 0.0000 (  1807 PWs)   bands (ev):
+
+   -14.5568 -13.6077  -7.8384  -2.6131   1.0825   8.1629  10.8381  10.9679
+    11.6245  12.6269  13.3135  13.4103  15.0138  17.9185  18.2634
+
+          k = 1.0264 0.6667 0.0000 (  1821 PWs)   bands (ev):
+
+   -14.7485 -12.2887  -9.6972  -2.3213   1.2155  10.1095  10.4647  11.0398
+    12.5615  12.8368  12.9885  15.1605  15.9061  17.3002  17.8014
+
+          k = 1.0906 0.7778 0.0000 (  1821 PWs)   bands (ev):
+
+   -14.7485 -12.2887  -9.6972  -2.3213   1.2155  10.1095  10.4647  11.0398
+    12.5615  12.8368  12.9885  15.1605  15.9061  17.3002  17.8014
+
+          k = 1.1547 0.8889 0.0000 (  1807 PWs)   bands (ev):
+
+   -14.5568 -13.6077  -7.8384  -2.6131   1.0825   8.1629  10.8381  10.9679
+    11.6245  12.6269  13.3135  13.4103  15.0138  17.9185  18.2634
+
+          k = 0.7698 0.0000 0.0000 (  1796 PWs)   bands (ev):
+
+   -17.4533 -10.1337  -6.2921  -5.1785   4.4328   6.2016   7.2466   7.8695
+     8.7786  13.2221  15.2291  15.4255  15.8251  17.1665  18.1509
+
+          k = 0.8340 0.1111 0.0000 (  1793 PWs)   bands (ev):
+
+   -18.0230  -8.6468  -6.6522  -5.8123   5.4138   5.7063   7.0596   7.9397
+     8.6864  12.2808  12.4704  14.5564  16.7551  17.1912  20.4105
+
+          k = 0.8981 0.2222 0.0000 (  1793 PWs)   bands (ev):
+
+   -18.0230  -8.6468  -6.6522  -5.8123   5.4138   5.7063   7.0596   7.9397
+     8.6864  12.2808  12.4704  14.5564  16.7551  17.1912  20.4105
+
+          k = 0.9623 0.3333 0.0000 (  1796 PWs)   bands (ev):
+
+   -17.4533 -10.1337  -6.2921  -5.1785   4.4328   6.2016   7.2466   7.8695
+     8.7786  13.2221  15.2291  15.4255  15.8251  17.1665  18.1509
+
+          k = 1.0264 0.4444 0.0000 (  1806 PWs)   bands (ev):
+
+   -16.3371 -11.4240  -7.5372  -3.9675   2.8298   7.7797   8.3253   9.3288
+    10.3305  13.5648  13.9722  15.8981  16.1081  16.7354  17.9497
+
+          k = 1.0906 0.5556 0.0000 (  1821 PWs)   bands (ev):
+
+   -14.7485 -12.2887  -9.6972  -2.3213   1.2155  10.1095  10.4647  11.0398
+    12.5615  12.8368  12.9885  15.1605  15.9061  17.3002  17.8014
+
+          k = 1.1547 0.6667 0.0000 (  1827 PWs)   bands (ev):
+
+   -13.0672 -13.0672 -11.1665  -0.5028  -0.5028  10.0161  12.4397  12.4397
+    12.9407  14.6955  14.6955  15.0102  15.0102  15.1968  16.5651
+
+          k = 1.2189 0.7778 0.0000 (  1821 PWs)   bands (ev):
+
+   -14.7485 -12.2887  -9.6972  -2.3213   1.2155  10.1095  10.4647  11.0398
+    12.5615  12.8368  12.9885  15.1605  15.9061  17.3002  17.8014
+
+          k = 1.2830 0.8889 0.0000 (  1806 PWs)   bands (ev):
+
+   -16.3371 -11.4240  -7.5372  -3.9675   2.8298   7.7797   8.3253   9.3288
+    10.3305  13.5648  13.9722  15.8981  16.1081  16.7354  17.9497
+
+          k = 0.8981 0.0000 0.0000 (  1795 PWs)   bands (ev):
+
+   -18.8855  -7.1897  -6.8175  -5.2619   4.2164   5.8693   6.7645   7.5685
+     7.7132  11.5328  12.0634  13.4138  14.3716  19.1739  22.0214
+
+          k = 0.9623 0.1111 0.0000 (  1797 PWs)   bands (ev):
+
+   -19.1755  -7.1587  -6.1870  -5.2554   3.8177   5.4871   6.3856   8.3586
+     8.5215  10.1553  11.1577  13.0434  14.2396  19.1236  22.0929
+
+          k = 1.0264 0.2222 0.0000 (  1795 PWs)   bands (ev):
+
+   -18.8855  -7.1897  -6.8175  -5.2619   4.2164   5.8693   6.7645   7.5685
+     7.7132  11.5328  12.0634  13.4138  14.3716  19.1739  22.0214
+
+          k = 1.0906 0.3333 0.0000 (  1793 PWs)   bands (ev):
+
+   -18.0230  -8.6468  -6.6522  -5.8123   5.4138   5.7063   7.0596   7.9397
+     8.6864  12.2808  12.4704  14.5564  16.7551  17.1912  20.4105
+
+          k = 1.1547 0.4444 0.0000 (  1799 PWs)   bands (ev):
+
+   -16.6148 -10.1516  -8.6977  -4.2167   3.4734   7.3976   8.8576   9.9034
+    10.9673  11.9182  12.8522  15.9332  16.3522  18.1914  18.6579
+
+          k = 1.2189 0.5556 0.0000 (  1821 PWs)   bands (ev):
+
+   -14.7485 -12.2887  -9.6972  -2.3213   1.2155  10.1095  10.4647  11.0398
+    12.5615  12.8368  12.9885  15.1605  15.9061  17.3002  17.8014
+
+          k = 1.2830 0.6667 0.0000 (  1821 PWs)   bands (ev):
+
+   -14.7485 -12.2887  -9.6972  -2.3213   1.2155  10.1095  10.4647  11.0398
+    12.5615  12.8368  12.9885  15.1605  15.9061  17.3002  17.8014
+
+          k = 1.3472 0.7778 0.0000 (  1799 PWs)   bands (ev):
+
+   -16.6148 -10.1516  -8.6977  -4.2167   3.4734   7.3976   8.8576   9.9034
+    10.9673  11.9182  12.8522  15.9332  16.3522  18.1914  18.6579
+
+          k = 1.4113 0.8889 0.0000 (  1793 PWs)   bands (ev):
+
+   -18.0230  -8.6468  -6.6522  -5.8123   5.4138   5.7063   7.0596   7.9397
+     8.6864  12.2808  12.4704  14.5564  16.7551  17.1912  20.4105
+
+          k = 1.0264 0.0000 0.0000 (  1775 PWs)   bands (ev):
+
+   -19.7581  -7.8521  -4.6306  -4.0930   3.0178   4.7000   5.5991   7.9196
+     9.0584  10.0329  10.4417  12.2677  12.7992  19.2280  22.2836
+
+          k = 1.0906 0.1111 0.0000 (  1775 PWs)   bands (ev):
+
+   -19.7581  -7.8521  -4.6306  -4.0930   3.0178   4.7000   5.5991   7.9196
+     9.0584  10.0329  10.4417  12.2677  12.7992  19.2280  22.2836
+
+          k = 1.1547 0.2222 0.0000 (  1797 PWs)   bands (ev):
+
+   -19.1755  -7.1587  -6.1870  -5.2554   3.8177   5.4871   6.3856   8.3586
+     8.5215  10.1553  11.1577  13.0434  14.2396  19.1236  22.0929
+
+          k = 1.2189 0.3333 0.0000 (  1793 PWs)   bands (ev):
+
+   -18.0230  -8.6468  -6.6522  -5.8123   5.4138   5.7063   7.0596   7.9397
+     8.6864  12.2808  12.4704  14.5564  16.7551  17.1912  20.4105
+
+          k = 1.2830 0.4444 0.0000 (  1806 PWs)   bands (ev):
+
+   -16.3371 -11.4240  -7.5372  -3.9675   2.8298   7.7797   8.3253   9.3288
+    10.3305  13.5648  13.9722  15.8981  16.1081  16.7354  17.9497
+
+          k = 1.3472 0.5556 0.0000 (  1807 PWs)   bands (ev):
+
+   -14.5568 -13.6077  -7.8384  -2.6131   1.0825   8.1629  10.8381  10.9679
+    11.6245  12.6269  13.3135  13.4103  15.0138  17.9185  18.2634
+
+          k = 1.4113 0.6667 0.0000 (  1806 PWs)   bands (ev):
+
+   -16.3371 -11.4240  -7.5372  -3.9675   2.8298   7.7797   8.3253   9.3288
+    10.3305  13.5648  13.9722  15.8981  16.1081  16.7354  17.9497
+
+          k = 1.4755 0.7778 0.0000 (  1793 PWs)   bands (ev):
+
+   -18.0230  -8.6468  -6.6522  -5.8123   5.4138   5.7063   7.0596   7.9397
+     8.6864  12.2808  12.4704  14.5564  16.7551  17.1912  20.4105
+
+          k = 1.5396 0.8889 0.0000 (  1797 PWs)   bands (ev):
+
+   -19.1755  -7.1587  -6.1870  -5.2554   3.8177   5.4871   6.3856   8.3586
+     8.5215  10.1553  11.1577  13.0434  14.2396  19.1236  22.0929
+
+     Writing all to output data dir ./out/gra.save/ :
+     XML data file, pseudopotentials, collected wavefunctions
+
+     init_run     :      0.58s CPU      0.59s WALL (       1 calls)
+     electrons    :      2.86s CPU      2.88s WALL (       1 calls)
+
+     Called by init_run:
+     wfcinit      :      0.00s CPU      0.00s WALL (       1 calls)
+     wfcinit:atom :      0.00s CPU      0.00s WALL (      11 calls)
+     wfcinit:wfcr :      0.15s CPU      0.15s WALL (      11 calls)
+     potinit      :      0.15s CPU      0.16s WALL (       1 calls)
+     hinit0       :      0.42s CPU      0.42s WALL (       1 calls)
+
+     Called by electrons:
+     c_bands      :      2.86s CPU      2.88s WALL (       1 calls)
+     v_of_rho     :      0.04s CPU      0.04s WALL (       1 calls)
+     v_h          :      0.00s CPU      0.00s WALL (       1 calls)
+     v_xc         :      0.04s CPU      0.04s WALL (       1 calls)
+     newd         :      0.00s CPU      0.00s WALL (       1 calls)
+     PAW_pot      :      0.01s CPU      0.01s WALL (       1 calls)
+
+     Called by c_bands:
+     init_us_2    :      0.00s CPU      0.00s WALL (      11 calls)
+     cegterg      :      1.81s CPU      1.82s WALL (      24 calls)
+
+     Called by sum_band:
+
+     Called by *egterg:
+     cdiaghg      :      0.10s CPU      0.10s WALL (     426 calls)
+     cegterg:over :      0.09s CPU      0.10s WALL (     415 calls)
+     cegterg:upda :      0.07s CPU      0.07s WALL (     415 calls)
+     cegterg:last :      0.14s CPU      0.14s WALL (     228 calls)
+     h_psi        :      1.47s CPU      1.48s WALL (     450 calls)
+     s_psi        :      0.03s CPU      0.03s WALL (     450 calls)
+     g_psi        :      0.02s CPU      0.02s WALL (     415 calls)
+
+     Called by h_psi:
+     h_psi:calbec :      0.04s CPU      0.05s WALL (     450 calls)
+     vloc_psi     :      1.38s CPU      1.38s WALL (     450 calls)
+     add_vuspsi   :      0.03s CPU      0.03s WALL (     450 calls)
+
+     General routines
+     calbec       :      0.04s CPU      0.04s WALL (     450 calls)
+     fft          :      0.28s CPU      0.29s WALL (      13 calls)
+     ffts         :      0.10s CPU      0.10s WALL (       1 calls)
+     fftw         :      0.97s CPU      0.97s WALL (    7052 calls)
+     interpolate  :      0.10s CPU      0.10s WALL (       1 calls)
+     davcio       :      0.00s CPU      0.00s WALL (      22 calls)
+
+     Parallel routines
+
+     PAW routines
+     PAW_pot      :      0.01s CPU      0.01s WALL (       1 calls)
+
+     PWSCF        :      3.61s CPU      3.76s WALL
+
+
+   This run was terminated on:  22:55: 7  13Oct2025            
+
+=------------------------------------------------------------------------------=
+   JOB DONE.
+=------------------------------------------------------------------------------=

datasets/graphene/outputs/p2w.out

@@ -0,0 +1,156 @@
+
+     Program PW2WANNIER v.7.4 starts on 13Oct2025 at 22:55: 8 
+        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
+     R & G space division:  proc/nbgrp/npool/nimage =       8
+     3840 MiB available memory on the printing compute node when the environment starts
+
+
+     Reading nscf_save data
+
+     Reading xml data from directory:
+
+     ./out/gra.save/
+     file C.pbesol-n-kjpaw_psl.1.0.0.UPF: wavefunction(s)  2S 2P renormalized
+
+     IMPORTANT: XC functional enforced from input :
+     Exchange-correlation= PBESOL
+                           (   1   4  10   8   0   0   0)
+     Any further DFT definition will be discarded
+     Please, verify this is what you really want
+
+
+     Parallelization info
+     --------------------
+     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
+     Min          66      32     15                 5080     1788     561
+     Max          68      34     16                 5089     1797     578
+     Sum         535     265    121                40681    14337    4531
+
+     Using Slab Decomposition
+
+
+     Check: negative core charge=   -0.000006
+
+     negative rho (up, down):  9.781E-05 0.000E+00
+     Reading collected, re-writing distributed wavefunctions
+
+  Spin CASE ( default = unpolarized )
+
+  Wannier mode is: standalone     
+
+  -----------------
+  *** Reading nnkp 
+  -----------------
+
+  Checking info from wannier.nnkp file
+
+  - Real lattice is ok
+  - Reciprocal lattice is ok
+  - K-points are ok
+  - Number of wannier functions is ok (  5)
+  - All guiding functions are given 
+
+  Projections:
+    0.000000    0.000000    0.000000  1  1  1    1.000000
+    0.288672    0.500005    0.000000  1  1  1    1.000000
+    0.144340    0.249995    0.000000  0  1  1    1.000000
+    0.577353    0.499995    0.000000  0  1  1    1.000000
+    0.144340    0.749995    0.000000  0  1  1    1.000000
+
+  Reading data about k-point neighbours 
+
+  All neighbours are found 
+
+  Opening pp-files 
+
+
+  --------------------------
+  *** Compute  A projections
+  --------------------------
+
+  Number of local k points =       81
+       1       2       3       4       5       6       7       8       9      10
+      11      12      13      14      15      16      17      18      19      20
+      21      22      23      24      25      26      27      28      29      30
+      31      32      33      34      35      36      37      38      39      40
+      41      42      43      44      45      46      47      48      49      50
+      51      52      53      54      55      56      57      58      59      60
+      61      62      63      64      65      66      67      68      69      70
+      71      72      73      74      75      76      77      78      79      80
+      81
+  AMN calculated
+
+  ---------------
+  *** Compute  M 
+  ---------------
+
+  Number of local k points =       81
+       1       2       3       4       5       6       7       8       9      10
+      11      12      13      14      15      16      17      18      19      20
+      21      22      23      24      25      26      27      28      29      30
+      31      32      33      34      35      36      37      38      39      40
+      41      42      43      44      45      46      47      48      49      50
+      51      52      53      54      55      56      57      58      59      60
+      61      62      63      64      65      66      67      68      69      70
+      71      72      73      74      75      76      77      78      79      80
+      81
+  MMN calculated
+
+  -----------------------------------
+  *** Orbital terms are not computed 
+  -----------------------------------
+
+  -----------------------------------
+  *** SHC terms are not computed 
+  -----------------------------------
+
+  ----------------
+  *** Write bands 
+  ----------------
+
+
+  -----------------------------
+  *** Plot info is not printed 
+  -----------------------------
+
+  -----------------------------
+  *** Parity info is not printed 
+  -----------------------------
+
+  ------------
+  *** Stop pp 
+  ------------
+
+
+     init_pw2wan  :      0.37s CPU      0.49s WALL (       1 calls)
+     compute_amn  :      1.60s CPU      1.61s WALL (       1 calls)
+     compute_mmn  :      0.62s CPU      0.65s WALL (       1 calls)
+
+     Internal routines:
+     compute_u_kb :      0.42s CPU      0.44s WALL (     648 calls)
+
+     PW2WANNIER   :      2.59s CPU      2.77s WALL
+
+
+   This run was terminated on:  22:55:11  13Oct2025            
+
+=------------------------------------------------------------------------------=
+   JOB DONE.
+=------------------------------------------------------------------------------=
+

datasets/graphene/outputs/qe_bands.xml

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:2ce6db57e33de0954cbaff3a83372652518c9a56c6f620f489d0ac59391d293c
+size 448798

datasets/graphene/outputs/scf.out

@@ -0,0 +1,894 @@
+
+     Program PWSCF v.7.4 starts on 13Oct2025 at 22:54:49 
+        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
+     4229 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 C.pbesol-n-kjpaw_psl.1.0.0.UPF: wavefunction(s)  2S 2P renormalized
+     Message from routine setup:
+     using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead
+
+     K-points division:     npool     =       8
+     Subspace diagonalization in iterative solution of the eigenvalue problem:
+     a serial algorithm will be used
+
+
+     G-vector sticks info
+     --------------------
+     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
+     Sum         535     265     85                40681    14337    2673
+
+     Using Slab Decomposition
+
+
+
+     bravais-lattice index     =            0
+     lattice parameter (alat)  =       4.6487  a.u.
+     unit-cell volume          =     353.6691 (a.u.)^3
+     number of atoms/cell      =            2
+     number of atomic types    =            1
+     number of electrons       =         8.00
+     number of Kohn-Sham states=            8
+     kinetic-energy cutoff     =      45.0000  Ry
+     charge density cutoff     =     360.0000  Ry
+     scf convergence threshold =      4.0E-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)=   4.648724  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) = (   0.866025  -0.500000   0.000000 )  
+               a(2) = (   0.000000   1.000000   0.000000 )  
+               a(3) = (   0.000000   0.000000   4.065042 )  
+
+     reciprocal axes: (cart. coord. in units 2 pi/alat)
+               b(1) = (  1.154701  0.000000  0.000000 )  
+               b(2) = (  0.577350  1.000000 -0.000000 )  
+               b(3) = ( -0.000000  0.000000  0.246000 )  
+
+
+     PseudoPot. # 1 for C  read from file:
+     ../../../pseudo/SSSP_1.1.2_PBEsol_efficiency/C.pbesol-n-kjpaw_psl.1.0.0.UPF
+     MD5 check sum: 5f3a56537b2bcef3348431d8311bb923
+     Pseudo is Projector augmented-wave + core cor, Zval =  4.0
+     Generated using "atomic" code by A. Dal Corso  v.6.0 svn rev. 13079
+     Shape of augmentation charge: PSQ
+     Using radial grid of 1073 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
+     C                 4.00    12.00000     C ( 1.00)
+
+     24 Sym. Ops., with inversion, found (12 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) = (    -1          0          0      )    f =( -0.3333333 )
+                  (     0         -1          0      )       (  0.3333333 )
+                  (     0          0          1      )       (  0.0000000 )
+
+ cart.    s( 2) = ( -1.0000000  0.0000000  0.0000000 )    f =( -0.2886751 )
+                  (  0.0000000 -1.0000000  0.0000000 )       (  0.5000000 )
+                  (  0.0000000  0.0000000  1.0000000 )       (  0.0000000 )
+
+
+      isym =  3     180 deg rotation - cart. axis [0,1,0]        
+
+ cryst.   s( 3) = (    -1         -1          0      )    f =( -0.3333333 )
+                  (     0          1          0      )       (  0.3333333 )
+                  (     0          0         -1      )       (  0.0000000 )
+
+ cart.    s( 3) = ( -1.0000000  0.0000000  0.0000000 )    f =( -0.2886751 )
+                  (  0.0000000  1.0000000  0.0000000 )       (  0.5000000 )
+                  (  0.0000000  0.0000000 -1.0000000 )       (  0.0000000 )
+
+
+      isym =  4     180 deg rotation - cart. axis [1,0,0]        
+
+ cryst.   s( 4) = (     1          1          0      )
+                  (     0         -1          0      )
+                  (     0          0         -1      )
+
+ cart.    s( 4) = (  1.0000000  0.0000000  0.0000000 )
+                  (  0.0000000 -1.0000000  0.0000000 )
+                  (  0.0000000  0.0000000 -1.0000000 )
+
+
+      isym =  5      60 deg rotation - cryst. axis [0,0,1]       
+
+ cryst.   s( 5) = (     1          1          0      )    f =( -0.3333333 )
+                  (    -1          0          0      )       (  0.3333333 )
+                  (     0          0          1      )       (  0.0000000 )
+
+ cart.    s( 5) = (  0.5000000 -0.8660254  0.0000000 )    f =( -0.2886751 )
+                  (  0.8660254  0.5000000  0.0000000 )       (  0.5000000 )
+                  (  0.0000000  0.0000000  1.0000000 )       (  0.0000000 )
+
+
+      isym =  6      60 deg rotation - cryst. axis [0,0,-1]      
+
+ cryst.   s( 6) = (     0         -1          0      )    f =( -0.3333333 )
+                  (     1          1          0      )       (  0.3333333 )
+                  (     0          0          1      )       (  0.0000000 )
+
+ cart.    s( 6) = (  0.5000000  0.8660254  0.0000000 )    f =( -0.2886751 )
+                  ( -0.8660254  0.5000000  0.0000000 )       (  0.5000000 )
+                  (  0.0000000  0.0000000  1.0000000 )       (  0.0000000 )
+
+
+      isym =  7     120 deg rotation - cryst. axis [0,0,1]       
+
+ cryst.   s( 7) = (     0          1          0      )
+                  (    -1         -1          0      )
+                  (     0          0          1      )
+
+ cart.    s( 7) = ( -0.5000000 -0.8660254  0.0000000 )
+                  (  0.8660254 -0.5000000  0.0000000 )
+                  (  0.0000000  0.0000000  1.0000000 )
+
+
+      isym =  8     120 deg rotation - cryst. axis [0,0,-1]      
+
+ cryst.   s( 8) = (    -1         -1          0      )
+                  (     1          0          0      )
+                  (     0          0          1      )
+
+ cart.    s( 8) = ( -0.5000000  0.8660254  0.0000000 )
+                  ( -0.8660254 -0.5000000  0.0000000 )
+                  (  0.0000000  0.0000000  1.0000000 )
+
+
+      isym =  9     180 deg rotation - cryst. axis [1,-1,0]      
+
+ cryst.   s( 9) = (     1          0          0      )    f =( -0.3333333 )
+                  (    -1         -1          0      )       (  0.3333333 )
+                  (     0          0         -1      )       (  0.0000000 )
+
+ cart.    s( 9) = (  0.5000000 -0.8660254  0.0000000 )    f =( -0.2886751 )
+                  ( -0.8660254 -0.5000000  0.0000000 )       (  0.5000000 )
+                  (  0.0000000  0.0000000 -1.0000000 )       (  0.0000000 )
+
+
+      isym = 10     180 deg rotation - cryst. axis [2,1,0]       
+
+ cryst.   s(10) = (     0          1          0      )    f =( -0.3333333 )
+                  (     1          0          0      )       (  0.3333333 )
+                  (     0          0         -1      )       (  0.0000000 )
+
+ cart.    s(10) = (  0.5000000  0.8660254  0.0000000 )    f =( -0.2886751 )
+                  (  0.8660254 -0.5000000  0.0000000 )       (  0.5000000 )
+                  (  0.0000000  0.0000000 -1.0000000 )       (  0.0000000 )
+
+
+      isym = 11     180 deg rotation - cryst. axis [0,1,0]       
+
+ cryst.   s(11) = (     0         -1          0      )
+                  (    -1          0          0      )
+                  (     0          0         -1      )
+
+ cart.    s(11) = ( -0.5000000 -0.8660254  0.0000000 )
+                  ( -0.8660254  0.5000000  0.0000000 )
+                  (  0.0000000  0.0000000 -1.0000000 )
+
+
+      isym = 12     180 deg rotation - cryst. axis [1,1,0]       
+
+ cryst.   s(12) = (    -1          0          0      )
+                  (     1          1          0      )
+                  (     0          0         -1      )
+
+ cart.    s(12) = ( -0.5000000  0.8660254  0.0000000 )
+                  (  0.8660254  0.5000000  0.0000000 )
+                  (  0.0000000  0.0000000 -1.0000000 )
+
+
+      isym = 13     inversion                                    
+
+ cryst.   s(13) = (    -1          0          0      )    f =( -0.3333333 )
+                  (     0         -1          0      )       (  0.3333333 )
+                  (     0          0         -1      )       (  0.0000000 )
+
+ cart.    s(13) = ( -1.0000000  0.0000000  0.0000000 )    f =( -0.2886751 )
+                  (  0.0000000 -1.0000000  0.0000000 )       (  0.5000000 )
+                  (  0.0000000  0.0000000 -1.0000000 )       (  0.0000000 )
+
+
+      isym = 14     inv. 180 deg rotation - cart. axis [0,0,1]   
+
+ cryst.   s(14) = (     1          0          0      )
+                  (     0          1          0      )
+                  (     0          0         -1      )
+
+ cart.    s(14) = (  1.0000000  0.0000000  0.0000000 )
+                  (  0.0000000  1.0000000  0.0000000 )
+                  (  0.0000000  0.0000000 -1.0000000 )
+
+
+      isym = 15     inv. 180 deg rotation - cart. axis [0,1,0]   
+
+ cryst.   s(15) = (     1          1          0      )
+                  (     0         -1          0      )
+                  (     0          0          1      )
+
+ cart.    s(15) = (  1.0000000  0.0000000  0.0000000 )
+                  (  0.0000000 -1.0000000  0.0000000 )
+                  (  0.0000000  0.0000000  1.0000000 )
+
+
+      isym = 16     inv. 180 deg rotation - cart. axis [1,0,0]   
+
+ cryst.   s(16) = (    -1         -1          0      )    f =( -0.3333333 )
+                  (     0          1          0      )       (  0.3333333 )
+                  (     0          0          1      )       (  0.0000000 )
+
+ cart.    s(16) = ( -1.0000000  0.0000000  0.0000000 )    f =( -0.2886751 )
+                  (  0.0000000  1.0000000  0.0000000 )       (  0.5000000 )
+                  (  0.0000000  0.0000000  1.0000000 )       (  0.0000000 )
+
+
+      isym = 17     inv.  60 deg rotation - cryst. axis [0,0,1]  
+
+ cryst.   s(17) = (    -1         -1          0      )
+                  (     1          0          0      )
+                  (     0          0         -1      )
+
+ cart.    s(17) = ( -0.5000000  0.8660254  0.0000000 )
+                  ( -0.8660254 -0.5000000  0.0000000 )
+                  (  0.0000000  0.0000000 -1.0000000 )
+
+
+      isym = 18     inv.  60 deg rotation - cryst. axis [0,0,-1] 
+
+ cryst.   s(18) = (     0          1          0      )
+                  (    -1         -1          0      )
+                  (     0          0         -1      )
+
+ cart.    s(18) = ( -0.5000000 -0.8660254  0.0000000 )
+                  (  0.8660254 -0.5000000  0.0000000 )
+                  (  0.0000000  0.0000000 -1.0000000 )
+
+
+      isym = 19     inv. 120 deg rotation - cryst. axis [0,0,1]  
+
+ cryst.   s(19) = (     0         -1          0      )    f =( -0.3333333 )
+                  (     1          1          0      )       (  0.3333333 )
+                  (     0          0         -1      )       (  0.0000000 )
+
+ cart.    s(19) = (  0.5000000  0.8660254  0.0000000 )    f =( -0.2886751 )
+                  ( -0.8660254  0.5000000  0.0000000 )       (  0.5000000 )
+                  (  0.0000000  0.0000000 -1.0000000 )       (  0.0000000 )
+
+
+      isym = 20     inv. 120 deg rotation - cryst. axis [0,0,-1] 
+
+ cryst.   s(20) = (     1          1          0      )    f =( -0.3333333 )
+                  (    -1          0          0      )       (  0.3333333 )
+                  (     0          0         -1      )       (  0.0000000 )
+
+ cart.    s(20) = (  0.5000000 -0.8660254  0.0000000 )    f =( -0.2886751 )
+                  (  0.8660254  0.5000000  0.0000000 )       (  0.5000000 )
+                  (  0.0000000  0.0000000 -1.0000000 )       (  0.0000000 )
+
+
+      isym = 21     inv. 180 deg rotation - cryst. axis [1,-1,0] 
+
+ cryst.   s(21) = (    -1          0          0      )
+                  (     1          1          0      )
+                  (     0          0          1      )
+
+ cart.    s(21) = ( -0.5000000  0.8660254  0.0000000 )
+                  (  0.8660254  0.5000000  0.0000000 )
+                  (  0.0000000  0.0000000  1.0000000 )
+
+
+      isym = 22     inv. 180 deg rotation - cryst. axis [2,1,0]  
+
+ cryst.   s(22) = (     0         -1          0      )
+                  (    -1          0          0      )
+                  (     0          0          1      )
+
+ cart.    s(22) = ( -0.5000000 -0.8660254  0.0000000 )
+                  ( -0.8660254  0.5000000  0.0000000 )
+                  (  0.0000000  0.0000000  1.0000000 )
+
+
+      isym = 23     inv. 180 deg rotation - cryst. axis [0,1,0]  
+
+ cryst.   s(23) = (     0          1          0      )    f =( -0.3333333 )
+                  (     1          0          0      )       (  0.3333333 )
+                  (     0          0          1      )       (  0.0000000 )
+
+ cart.    s(23) = (  0.5000000  0.8660254  0.0000000 )    f =( -0.2886751 )
+                  (  0.8660254 -0.5000000  0.0000000 )       (  0.5000000 )
+                  (  0.0000000  0.0000000  1.0000000 )       (  0.0000000 )
+
+
+      isym = 24     inv. 180 deg rotation - cryst. axis [1,1,0]  
+
+ cryst.   s(24) = (     1          0          0      )    f =( -0.3333333 )
+                  (    -1         -1          0      )       (  0.3333333 )
+                  (     0          0          1      )       (  0.0000000 )
+
+ cart.    s(24) = (  0.5000000 -0.8660254  0.0000000 )    f =( -0.2886751 )
+                  ( -0.8660254 -0.5000000  0.0000000 )       (  0.5000000 )
+                  (  0.0000000  0.0000000  1.0000000 )       (  0.0000000 )
+
+
+   Cartesian axes
+
+     site n.     atom                  positions (alat units)
+         1        C      tau(   1) = (   0.0000000   0.0000000   0.0000000  )
+         2        C      tau(   2) = (   0.2886751   0.5000000   0.0000000  )
+
+   Crystallographic axes
+
+     site n.     atom                  positions (cryst. coord.)
+         1        C      tau(   1) = (  0.0000000  0.0000000  0.0000000  )
+         2        C      tau(   2) = (  0.3333333  0.6666667  0.0000000  )
+
+     number of k points=    12  Marzari-Vanderbilt smearing, width (Ry)=  0.0100
+                       cart. coord. in units 2pi/alat
+        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.0246914
+        k(    2) = (   0.0641500   0.1111111   0.0000000), wk =   0.1481481
+        k(    3) = (   0.1283001   0.2222222   0.0000000), wk =   0.1481481
+        k(    4) = (   0.1924501   0.3333333   0.0000000), wk =   0.1481481
+        k(    5) = (   0.2566001   0.4444444   0.0000000), wk =   0.1481481
+        k(    6) = (   0.1924501   0.1111111   0.0000000), wk =   0.1481481
+        k(    7) = (   0.2566001   0.2222222   0.0000000), wk =   0.2962963
+        k(    8) = (   0.3207501   0.3333333   0.0000000), wk =   0.2962963
+        k(    9) = (   0.3849002   0.4444444   0.0000000), wk =   0.1481481
+        k(   10) = (   0.3849002   0.2222222   0.0000000), wk =   0.1481481
+        k(   11) = (   0.4490502   0.3333333   0.0000000), wk =   0.2962963
+        k(   12) = (   0.5773503   0.3333333   0.0000000), wk =   0.0493827
+
+                       cryst. coord.
+        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.0246914
+        k(    2) = (  -0.0000000   0.1111111   0.0000000), wk =   0.1481481
+        k(    3) = (  -0.0000000   0.2222222   0.0000000), wk =   0.1481481
+        k(    4) = (   0.0000000   0.3333333   0.0000000), wk =   0.1481481
+        k(    5) = (  -0.0000000   0.4444444   0.0000000), wk =   0.1481481
+        k(    6) = (   0.1111111   0.1111111   0.0000000), wk =   0.1481481
+        k(    7) = (   0.1111111   0.2222222   0.0000000), wk =   0.2962963
+        k(    8) = (   0.1111111   0.3333333   0.0000000), wk =   0.2962963
+        k(    9) = (   0.1111111   0.4444444   0.0000000), wk =   0.1481481
+        k(   10) = (   0.2222222   0.2222222   0.0000000), wk =   0.1481481
+        k(   11) = (   0.2222222   0.3333333   0.0000000), wk =   0.2962963
+        k(   12) = (   0.3333333   0.3333333   0.0000000), wk =   0.0493827
+
+     Dense  grid:    40681 G-vectors     FFT dimensions: (  30,  30, 120)
+
+     Smooth grid:    14337 G-vectors     FFT dimensions: (  24,  24,  81)
+
+     Dynamical RAM for                 wfc:       0.22 MB
+
+     Dynamical RAM for     wfc (w. buffer):       0.66 MB
+
+     Dynamical RAM for           str. fact:       0.62 MB
+
+     Dynamical RAM for           local pot:       0.00 MB
+
+     Dynamical RAM for          nlocal pot:       0.44 MB
+
+     Dynamical RAM for                qrad:       0.44 MB
+
+     Dynamical RAM for          rho,v,vnew:       4.33 MB
+
+     Dynamical RAM for               rhoin:       1.44 MB
+
+     Dynamical RAM for            rho*nmix:       9.93 MB
+
+     Dynamical RAM for           G-vectors:       2.44 MB
+
+     Dynamical RAM for          h,s,v(r/c):       0.01 MB
+
+     Dynamical RAM for          <psi|beta>:       0.00 MB
+
+     Dynamical RAM for                 psi:       0.44 MB
+
+     Dynamical RAM for                hpsi:       0.44 MB
+
+     Dynamical RAM for                spsi:       0.44 MB
+
+     Dynamical RAM for      wfcinit/wfcrot:       0.44 MB
+
+     Dynamical RAM for           addusdens:       4.03 MB
+
+     Dynamical RAM for          addusforce:       3.96 MB
+
+     Dynamical RAM for         addusstress:       4.15 MB
+
+     Estimated static dynamical RAM per process >      15.73 MB
+
+     Estimated max dynamical RAM per process >      29.82 MB
+
+     Estimated total dynamical RAM >     169.01 MB
+
+     Check: negative core charge=   -0.000006
+
+     Initial potential from superposition of free atoms
+
+     starting charge       7.9999, renormalised to       8.0000
+
+     negative rho (up, down):  1.728E-05 0.000E+00
+     Starting wfcs are    8 randomized atomic wfcs
+     Checking if some PAW data can be deallocated... 
+
+     total cpu time spent up to now is        0.8 secs
+
+     per-process dynamical memory:    28.2 Mb
+
+     Self-consistent Calculation
+
+     iteration #  1     ecut=    45.00 Ry     beta= 0.40
+     Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+            70 MiB given to the printing process from OS
+            27 MiB allocation reported by mallinfo(arena+hblkhd)
+          3930 MiB available memory on the node where the printing process lives
+------------------
+     ethr =  1.00E-02,  avg # of iterations =  6.2
+
+     negative rho (up, down):  3.296E-05 0.000E+00
+
+     total cpu time spent up to now is        0.9 secs
+
+     total energy              =     -36.23906532 Ry
+     estimated scf accuracy    <       0.19697895 Ry
+
+     iteration #  2     ecut=    45.00 Ry     beta= 0.40
+     Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+            79 MiB given to the printing process from OS
+            32 MiB allocation reported by mallinfo(arena+hblkhd)
+          3893 MiB available memory on the node where the printing process lives
+------------------
+     ethr =  2.46E-03,  avg # of iterations =  2.0
+
+     negative rho (up, down):  6.975E-05 0.000E+00
+
+     total cpu time spent up to now is        1.0 secs
+
+     total energy              =     -36.22311261 Ry
+     estimated scf accuracy    <       0.04095401 Ry
+
+     iteration #  3     ecut=    45.00 Ry     beta= 0.40
+     Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+            80 MiB given to the printing process from OS
+            32 MiB allocation reported by mallinfo(arena+hblkhd)
+          3893 MiB available memory on the node where the printing process lives
+------------------
+     ethr =  5.12E-04,  avg # of iterations =  6.4
+
+     negative rho (up, down):  8.236E-05 0.000E+00
+
+     total cpu time spent up to now is        1.1 secs
+
+     total energy              =     -36.23088750 Ry
+     estimated scf accuracy    <       0.00110287 Ry
+
+     iteration #  4     ecut=    45.00 Ry     beta= 0.40
+     Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+            80 MiB given to the printing process from OS
+            33 MiB allocation reported by mallinfo(arena+hblkhd)
+          3893 MiB available memory on the node where the printing process lives
+------------------
+     ethr =  1.38E-05,  avg # of iterations =  5.8
+
+     negative rho (up, down):  9.246E-05 0.000E+00
+
+     total cpu time spent up to now is        1.3 secs
+
+     total energy              =     -36.23059583 Ry
+     estimated scf accuracy    <       0.00142447 Ry
+
+     iteration #  5     ecut=    45.00 Ry     beta= 0.40
+     Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+            81 MiB given to the printing process from OS
+            33 MiB allocation reported by mallinfo(arena+hblkhd)
+          3893 MiB available memory on the node where the printing process lives
+------------------
+     ethr =  1.38E-05,  avg # of iterations =  3.2
+
+     negative rho (up, down):  9.471E-05 0.000E+00
+
+     total cpu time spent up to now is        1.4 secs
+
+     total energy              =     -36.23085765 Ry
+     estimated scf accuracy    <       0.00000721 Ry
+
+     iteration #  6     ecut=    45.00 Ry     beta= 0.40
+     Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+            81 MiB given to the printing process from OS
+            34 MiB allocation reported by mallinfo(arena+hblkhd)
+          3891 MiB available memory on the node where the printing process lives
+------------------
+     ethr =  9.02E-08,  avg # of iterations =  2.4
+
+     negative rho (up, down):  9.642E-05 0.000E+00
+
+     total cpu time spent up to now is        1.5 secs
+
+     total energy              =     -36.23085905 Ry
+     estimated scf accuracy    <       0.00000032 Ry
+
+     iteration #  7     ecut=    45.00 Ry     beta= 0.40
+     Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+            82 MiB given to the printing process from OS
+            34 MiB allocation reported by mallinfo(arena+hblkhd)
+          3876 MiB available memory on the node where the printing process lives
+------------------
+     ethr =  4.03E-09,  avg # of iterations =  2.2
+
+     negative rho (up, down):  9.690E-05 0.000E+00
+
+     total cpu time spent up to now is        1.6 secs
+
+     total energy              =     -36.23085912 Ry
+     estimated scf accuracy    <          5.2E-09 Ry
+
+     iteration #  8     ecut=    45.00 Ry     beta= 0.40
+     Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+            82 MiB given to the printing process from OS
+            35 MiB allocation reported by mallinfo(arena+hblkhd)
+          3874 MiB available memory on the node where the printing process lives
+------------------
+     ethr =  6.52E-11,  avg # of iterations =  3.2
+
+     negative rho (up, down):  9.726E-05 0.000E+00
+
+     total cpu time spent up to now is        1.7 secs
+
+     total energy              =     -36.23085913 Ry
+     estimated scf accuracy    <          2.5E-09 Ry
+
+     iteration #  9     ecut=    45.00 Ry     beta= 0.40
+     Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+            83 MiB given to the printing process from OS
+            35 MiB allocation reported by mallinfo(arena+hblkhd)
+          3874 MiB available memory on the node where the printing process lives
+------------------
+     ethr =  3.13E-11,  avg # of iterations =  2.0
+
+     negative rho (up, down):  9.781E-05 0.000E+00
+
+     total cpu time spent up to now is        1.8 secs
+
+     End of self-consistent calculation
+
+          k = 0.0000 0.0000 0.0000 (  1733 PWs)   bands (ev):
+
+   -20.0508  -8.2029  -3.5120  -3.5120   2.6177   4.3042   5.2069   7.8421
+
+     occupation numbers 
+     1.0000   1.0000   1.0000   1.0000   0.0000   0.0000   0.0000   0.0000
+
+          k = 0.0642 0.1111 0.0000 (  1775 PWs)   bands (ev):
+
+   -19.7580  -7.8521  -4.6306  -4.0930   3.0175   4.6997   5.5987   7.9197
+
+     occupation numbers 
+     1.0000   1.0000   1.0000   1.0000   0.0000   0.0000   0.0000   0.0000
+
+          k = 0.1283 0.2222 0.0000 (  1795 PWs)   bands (ev):
+
+   -18.8854  -7.1897  -6.8174  -5.2618   4.2161   5.8691   6.7641   7.5685
+
+     occupation numbers 
+     1.0000   1.0000   1.0000   1.0000   0.0000   0.0000   0.0000   0.0000
+
+          k = 0.1925 0.3333 0.0000 (  1796 PWs)   bands (ev):
+
+   -17.4533 -10.1336  -6.2920  -5.1785   4.4328   6.2013   7.2466   7.8694
+
+     occupation numbers 
+     1.0000   1.0000   1.0000   1.0000   0.0000   0.0000   0.0000   0.0000
+
+          k = 0.2566 0.4444 0.0000 (  1810 PWs)   bands (ev):
+
+   -15.5318 -12.8986  -6.8606  -3.3138   1.7026   6.9579   8.9836  10.5351
+
+     occupation numbers 
+     1.0000   1.0000   1.0000   1.0000   0.0000   0.0000   0.0000   0.0000
+
+          k = 0.1925 0.1111 0.0000 (  1797 PWs)   bands (ev):
+
+   -19.1754  -7.1587  -6.1870  -5.2554   3.8174   5.4868   6.3852   8.3587
+
+     occupation numbers 
+     1.0000   1.0000   1.0000   1.0000   0.0000   0.0000   0.0000   0.0000
+
+          k = 0.2566 0.2222 0.0000 (  1793 PWs)   bands (ev):
+
+   -18.0230  -8.6467  -6.6522  -5.8122   5.4135   5.7064   7.0593   7.9397
+
+     occupation numbers 
+     1.0000   1.0000   1.0000   1.0000   0.0000   0.0000   0.0000   0.0000
+
+          k = 0.3208 0.3333 0.0000 (  1806 PWs)   bands (ev):
+
+   -16.3370 -11.4239  -7.5371  -3.9675   2.8298   7.7795   8.3253   9.3287
+
+     occupation numbers 
+     1.0000   1.0000   1.0000   1.0000   0.0000   0.0000   0.0000   0.0000
+
+          k = 0.3849 0.4444 0.0000 (  1807 PWs)   bands (ev):
+
+   -14.5568 -13.6076  -7.8383  -2.6131   1.0826   8.1629  10.8380  10.9677
+
+     occupation numbers 
+     1.0000   1.0000   1.0000   1.0000   0.0000   0.0000   0.0000   0.0000
+
+          k = 0.3849 0.2222 0.0000 (  1799 PWs)   bands (ev):
+
+   -16.6147 -10.1515  -8.6977  -4.2167   3.4735   7.3973   8.8574   9.9030
+
+     occupation numbers 
+     1.0000   1.0000   1.0000   1.0000   0.0000   0.0000   0.0000   0.0000
+
+          k = 0.4491 0.3333 0.0000 (  1821 PWs)   bands (ev):
+
+   -14.7485 -12.2887  -9.6971  -2.3212   1.2156  10.1093  10.4647  11.0399
+
+     occupation numbers 
+     1.0000   1.0000   1.0000   1.0000   0.0000   0.0000   0.0000   0.0000
+
+          k = 0.5774 0.3333 0.0000 (  1827 PWs)   bands (ev):
+
+   -13.0671 -13.0671 -11.1664  -0.5028  -0.5028  10.0161  12.4397  12.4400
+
+     occupation numbers 
+     1.0000   1.0000   1.0000   0.5000   0.5000   0.0000   0.0000   0.0000
+
+     the Fermi energy is    -0.4838 ev
+
+!    total energy              =     -36.23085913 Ry
+     total all-electron energy =      -151.788915 Ry
+     estimated scf accuracy    <          9.6E-12 Ry
+     smearing contrib. (-TS)   =      -0.00016207 Ry
+     internal energy E=F+TS    =     -36.23069707 Ry
+
+     The total energy is F=E-TS. E is the sum of the following terms:
+     one-electron contribution =     -90.60386003 Ry
+     hartree contribution      =      47.26954644 Ry
+     xc contribution           =      -9.16814018 Ry
+     ewald contribution        =      28.05244705 Ry
+     one-center paw contrib.   =     -11.78069035 Ry
+      -> PAW hartree energy AE =       9.55529802 Ry
+      -> PAW hartree energy PS =      -9.54664301 Ry
+      -> PAW xc energy AE      =     -10.37873287 Ry
+      -> PAW xc energy PS      =       4.47973268 Ry
+      -> total E_H with PAW    =      47.27820145 Ry
+      -> total E_XC with PAW   =     -15.06714036 Ry
+
+     convergence has been achieved in   9 iterations
+
+     negative rho (up, down):  9.781E-05 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
+     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
+     The ionic 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
+     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
+     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
+     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
+     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
+
+     Total force =     0.000000     Total SCF correction =     0.000000
+
+
+     Computing stress (Cartesian axis) and pressure
+
+
+     negative rho (up, down):  9.781E-05 0.000E+00
+          total   stress  (Ry/bohr**3)                   (kbar)     P=       -0.57
+  -0.00000411   0.00000000   0.00000000           -0.60        0.00        0.00
+   0.00000000  -0.00000411   0.00000000            0.00       -0.60        0.00
+  -0.00000000  -0.00000000  -0.00000343           -0.00       -0.00       -0.50
+
+     kinetic stress (kbar)   3897.32      0.00     -0.00
+                                0.00   3897.32     -0.00
+                               -0.00     -0.00   4412.43
+
+     local   stress (kbar) -43160.50      0.00      0.00
+                                0.00 -43160.50      0.00
+                                0.00      0.00  42781.92
+
+     nonloc. stress (kbar)   1051.55      0.00      0.00
+                               -0.00   1051.55      0.00
+                               -0.00     -0.00    957.88
+
+     hartree stress (kbar)  19322.40      0.00     -0.00
+                                0.00  19322.40     -0.00
+                               -0.00     -0.00 -18983.51
+
+     exc-cor stress (kbar)    -87.04     -0.00      0.00
+                               -0.00    -87.04      0.00
+                                0.00      0.00   -105.81
+
+     corecor stress (kbar)   -932.15      0.00      0.00
+                                0.00   -932.15     -0.00
+                                0.00     -0.00   -915.92
+
+     ewald   stress (kbar)  19907.82     -0.00     -0.00
+                               -0.00  19907.82     -0.00
+                               -0.00     -0.00 -28147.50
+
+     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/gra.save/ :
+     XML data file, charge density, pseudopotentials, collected wavefunctions
+
+     init_run     :      0.67s CPU      0.69s WALL (       1 calls)
+     electrons    :      1.03s CPU      1.09s WALL (       1 calls)
+     forces       :      0.05s CPU      0.05s WALL (       1 calls)
+     stress       :      0.11s CPU      0.11s WALL (       1 calls)
+
+     Called by init_run:
+     wfcinit      :      0.08s CPU      0.08s WALL (       1 calls)
+     wfcinit:atom :      0.00s CPU      0.00s WALL (       2 calls)
+     wfcinit:wfcr :      0.07s CPU      0.07s WALL (       2 calls)
+     potinit      :      0.18s CPU      0.19s WALL (       1 calls)
+     hinit0       :      0.41s CPU      0.41s WALL (       1 calls)
+
+     Called by electrons:
+     c_bands      :      0.35s CPU      0.35s WALL (       9 calls)
+     sum_band     :      0.12s CPU      0.13s WALL (       9 calls)
+     v_of_rho     :      0.38s CPU      0.43s WALL (      10 calls)
+     v_h          :      0.02s CPU      0.02s WALL (      10 calls)
+     v_xc         :      0.43s CPU      0.47s WALL (      12 calls)
+     newd         :      0.03s CPU      0.03s WALL (      10 calls)
+     PAW_pot      :      0.12s CPU      0.13s WALL (      10 calls)
+     mix_rho      :      0.03s CPU      0.03s WALL (       9 calls)
+
+     Called by c_bands:
+     init_us_2    :      0.01s CPU      0.01s WALL (      42 calls)
+     cegterg      :      0.28s CPU      0.28s WALL (      18 calls)
+
+     Called by sum_band:
+     sum_band:wei :      0.00s CPU      0.00s WALL (       9 calls)
+     sum_band:loo :      0.05s CPU      0.05s WALL (       9 calls)
+     sum_band:buf :      0.00s CPU      0.00s WALL (      18 calls)
+     sum_band:ini :      0.00s CPU      0.00s WALL (      18 calls)
+     sum_band:cal :      0.00s CPU      0.00s WALL (      18 calls)
+     sum_band:bec :      0.00s CPU      0.00s WALL (      18 calls)
+     addusdens    :      0.03s CPU      0.03s WALL (       9 calls)
+                                        0.00s GPU  (       9 calls)
+     addusd:skk   :      0.00s CPU      0.00s WALL (       9 calls)
+                                        0.00s GPU  (       9 calls)
+
+     Called by *egterg:
+     cdiaghg      :      0.01s CPU      0.01s WALL (      73 calls)
+     cegterg:over :      0.01s CPU      0.01s WALL (      55 calls)
+     cegterg:upda :      0.00s CPU      0.00s WALL (      55 calls)
+     cegterg:last :      0.01s CPU      0.01s WALL (      39 calls)
+     h_psi        :      0.32s CPU      0.32s WALL (      75 calls)
+     s_psi        :      0.00s CPU      0.00s WALL (      75 calls)
+     g_psi        :      0.00s CPU      0.00s WALL (      55 calls)
+
+     Called by h_psi:
+     h_psi:calbec :      0.01s CPU      0.01s WALL (      75 calls)
+     vloc_psi     :      0.31s CPU      0.31s WALL (      75 calls)
+     add_vuspsi   :      0.00s CPU      0.00s WALL (      75 calls)
+
+     General routines
+     calbec       :      0.01s CPU      0.01s WALL (     127 calls)
+     fft          :      0.43s CPU      0.43s WALL (     153 calls)
+     ffts         :      0.11s CPU      0.11s WALL (      19 calls)
+     fftw         :      0.28s CPU      0.28s WALL (     960 calls)
+     interpolate  :      0.12s CPU      0.12s WALL (      10 calls)
+
+     Parallel routines
+
+     PAW routines
+     PAW_pot      :      0.12s CPU      0.13s WALL (      10 calls)
+     PAW_symme    :      0.00s CPU      0.00s WALL (      19 calls)
+
+     PWSCF        :      1.92s CPU      2.03s WALL
+
+
+   This run was terminated on:  22:54:51  13Oct2025            
+
+=------------------------------------------------------------------------------=
+   JOB DONE.
+=------------------------------------------------------------------------------=

datasets/graphene_xsf/graphene.amn

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+version https://git-lfs.github.com/spec/v1
+oid sha256:c3d503af5486a21ccf5867207570bfd74510b7aaabb8644518f88832e584b92c
+size 40555

datasets/graphene_xsf/graphene.eig

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:7641b659905554f8e878dbce1ac5a3ba984d6b00ab57041fd13284776abf2a9f
+size 5130

datasets/graphene_xsf/graphene.mmn

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:ae1137ed4eeb55b3720ebc1f43f3badc600b91cdeb85df2d85916d10b89a9eeb
+size 762555

datasets/graphene_xsf/graphene.win

@@ -0,0 +1,47 @@
+num_wann             =   5
+num_bands            =   15
+num_iter             =   200
+dis_win_max          =   19.0
+dis_froz_max         =   0.1
+dis_num_iter         =   300
+dis_mix_ratio        =   1.0
+wannier_plot_format  =   cube
+wannier_plot_supercell =   5
+write_xyz            =   true
+translate_home_cell  =   true
+wvfn_formatted = True
+wannier_plot   = True
+
+bands_plot = true
+
+begin kpoint_path
+G 0.0000000000     0.0000000000     0.0000000000  M 0.5000000000    -0.5000000000     0.0000000000
+M 0.5000000000    -0.5000000000     0.0000000000  K 0.6666666667    -0.3333333333     0.0000000000
+K 0.6666666667    -0.3333333333     0.0000000000  G 0.0000000000     0.0000000000     0.0000000000
+end kpoint_path
+
+begin unit_cell_cart
+bohr
+  4.990767   0.000000   0.000000
+ -2.495383   4.322131   0.000000
+  0.000000   0.000000  18.897261
+end unit_cell_cart
+
+begin atoms_frac
+C    0.000000   0.000000   0.000000
+C    0.333333   0.666667   0.000000
+end atoms_frac
+
+mp_grid : 3 3 1
+
+begin kpoints
+0.00000000 0.00000000 0.00000000
+0.33333333 0.00000000 0.00000000
+0.33333333 0.33333333 0.00000000
+-0.33333333 0.00000000 0.00000000
+-0.33333333 -0.33333333 0.00000000
+0.33333333 -0.33333333 0.00000000
+-0.33333333 0.33333333 0.00000000
+0.00000000 -0.33333333 0.00000000
+0.00000000 0.33333333 0.00000000
+end kpoints

datasets/graphene_xsf/outputs/graphene.nnkp

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:0bf877c980898ae358dd2a30aa0814bb3156689c88e7c3a91e49d5870f0a6929
+size 2911