! Pwscf input file created with ciftopw.py ! Compound: NaBF4 &control calculation = 'bands' prefix = 'NaBF4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.7599157739003832 celldm(2) = 1.0000000000000002 celldm(3) = 1.4651126058918600 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.0876109367104110 nat = 12 ntyp = 3 ecutwfc = 67.00000000 ecutrho = 325.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-05 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES F 18.9984 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF Na 22.9898 Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF B 10.8110 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 368 0.00000000 0.00000000 0.00000000 1.0 0.00978135 0.00978135 0.00000000 1.0 0.01956269 0.01956269 0.00000000 1.0 0.02934404 0.02934404 0.00000000 1.0 0.03912538 0.03912538 0.00000000 1.0 0.04890673 0.04890673 0.00000000 1.0 0.05868807 0.05868807 0.00000000 1.0 0.06846942 0.06846942 0.00000000 1.0 0.07825076 0.07825076 0.00000000 1.0 0.08803211 0.08803211 0.00000000 1.0 0.09781345 0.09781345 0.00000000 1.0 0.10759480 0.10759480 0.00000000 1.0 0.11737614 0.11737614 0.00000000 1.0 0.12715749 0.12715749 0.00000000 1.0 0.13693883 0.13693883 0.00000000 1.0 0.14672018 0.14672018 0.00000000 1.0 0.15650152 0.15650152 0.00000000 1.0 0.16628287 0.16628287 0.00000000 1.0 0.17606421 0.17606421 0.00000000 1.0 0.18584556 0.18584556 0.00000000 1.0 0.19562690 0.19562690 0.00000000 1.0 0.20540825 0.20540825 0.00000000 1.0 0.21518959 0.21518959 0.00000000 1.0 0.22497094 0.22497094 0.00000000 1.0 0.23475228 0.23475228 0.00000000 1.0 0.24453363 0.24453363 0.00000000 1.0 0.25431497 0.25431497 0.00000000 1.0 0.26409632 0.26409632 0.00000000 1.0 0.27387766 0.27387766 0.00000000 1.0 0.28365901 0.28365901 0.00000000 1.0 0.29344035 0.29344035 0.00000000 1.0 0.30322170 0.30322170 0.00000000 1.0 0.31300304 0.31300304 0.00000000 1.0 0.32278439 0.32278439 0.00000000 1.0 0.33256573 0.33256573 0.00000000 1.0 0.34234708 0.34234708 0.00000000 1.0 0.35212842 0.35212842 0.00000000 1.0 0.36190977 0.36190977 0.00000000 1.0 0.37169111 0.37169111 0.00000000 1.0 0.38147246 0.38147246 0.00000000 1.0 0.39125380 0.39125380 0.00000000 1.0 0.40103515 0.40103515 0.00000000 1.0 0.41081649 0.41081649 0.00000000 1.0 0.42059784 0.42059784 0.00000000 1.0 0.43037918 0.43037918 0.00000000 1.0 0.44016053 0.44016053 0.00000000 1.0 0.44994187 0.44994187 0.00000000 1.0 0.45972322 0.45972322 0.00000000 1.0 0.45972322 0.45972322 0.00000000 1.0 0.44535687 0.46098187 0.00000000 1.0 0.43099052 0.46224052 0.00000000 1.0 0.41662417 0.46349917 0.00000000 1.0 0.40225782 0.46475782 0.00000000 1.0 0.38789147 0.46601647 0.00000000 1.0 0.37352511 0.46727511 0.00000000 1.0 0.35915876 0.46853376 0.00000000 1.0 0.34479241 0.46979241 0.00000000 1.0 0.33042606 0.47105106 0.00000000 1.0 0.31605971 0.47230971 0.00000000 1.0 0.30169336 0.47356836 0.00000000 1.0 0.28732701 0.47482701 0.00000000 1.0 0.27296066 0.47608566 0.00000000 1.0 0.25859431 0.47734431 0.00000000 1.0 0.24422796 0.47860296 0.00000000 1.0 0.22986161 0.47986161 0.00000000 1.0 0.21549526 0.48112026 0.00000000 1.0 0.20112891 0.48237891 0.00000000 1.0 0.18676256 0.48363756 0.00000000 1.0 0.17239621 0.48489621 0.00000000 1.0 0.15802986 0.48615486 0.00000000 1.0 0.14366351 0.48741351 0.00000000 1.0 0.12929716 0.48867216 0.00000000 1.0 0.11493080 0.48993080 0.00000000 1.0 0.10056445 0.49118945 0.00000000 1.0 0.08619810 0.49244810 0.00000000 1.0 0.07183175 0.49370675 0.00000000 1.0 0.05746540 0.49496540 0.00000000 1.0 0.04309905 0.49622405 0.00000000 1.0 0.02873270 0.49748270 0.00000000 1.0 0.01436635 0.49874135 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.02083333 1.0 0.00000000 0.50000000 0.04166667 1.0 0.00000000 0.50000000 0.06250000 1.0 0.00000000 0.50000000 0.08333333 1.0 0.00000000 0.50000000 0.10416667 1.0 0.00000000 0.50000000 0.12500000 1.0 0.00000000 0.50000000 0.14583333 1.0 0.00000000 0.50000000 0.16666667 1.0 0.00000000 0.50000000 0.18750000 1.0 0.00000000 0.50000000 0.20833333 1.0 0.00000000 0.50000000 0.22916667 1.0 0.00000000 0.50000000 0.25000000 1.0 0.00000000 0.50000000 0.27083333 1.0 0.00000000 0.50000000 0.29166667 1.0 0.00000000 0.50000000 0.31250000 1.0 0.00000000 0.50000000 0.33333333 1.0 0.00000000 0.50000000 0.35416667 1.0 0.00000000 0.50000000 0.37500000 1.0 0.00000000 0.50000000 0.39583333 1.0 0.00000000 0.50000000 0.41666667 1.0 0.00000000 0.50000000 0.43750000 1.0 0.00000000 0.50000000 0.45833333 1.0 0.00000000 0.50000000 0.47916667 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.01436635 0.49874135 0.50000000 1.0 0.02873270 0.49748270 0.50000000 1.0 0.04309905 0.49622405 0.50000000 1.0 0.05746540 0.49496540 0.50000000 1.0 0.07183175 0.49370675 0.50000000 1.0 0.08619810 0.49244810 0.50000000 1.0 0.10056445 0.49118945 0.50000000 1.0 0.11493080 0.48993080 0.50000000 1.0 0.12929716 0.48867216 0.50000000 1.0 0.14366351 0.48741351 0.50000000 1.0 0.15802986 0.48615486 0.50000000 1.0 0.17239621 0.48489621 0.50000000 1.0 0.18676256 0.48363756 0.50000000 1.0 0.20112891 0.48237891 0.50000000 1.0 0.21549526 0.48112026 0.50000000 1.0 0.22986161 0.47986161 0.50000000 1.0 0.24422796 0.47860296 0.50000000 1.0 0.25859431 0.47734431 0.50000000 1.0 0.27296066 0.47608566 0.50000000 1.0 0.28732701 0.47482701 0.50000000 1.0 0.30169336 0.47356836 0.50000000 1.0 0.31605971 0.47230971 0.50000000 1.0 0.33042606 0.47105106 0.50000000 1.0 0.34479241 0.46979241 0.50000000 1.0 0.35915876 0.46853376 0.50000000 1.0 0.37352511 0.46727511 0.50000000 1.0 0.38789147 0.46601647 0.50000000 1.0 0.40225782 0.46475782 0.50000000 1.0 0.41662417 0.46349917 0.50000000 1.0 0.43099052 0.46224052 0.50000000 1.0 0.44535687 0.46098187 0.50000000 1.0 0.45972322 0.45972322 0.50000000 1.0 0.45972322 0.45972322 0.50000000 1.0 0.44994187 0.44994187 0.50000000 1.0 0.44016053 0.44016053 0.50000000 1.0 0.43037918 0.43037918 0.50000000 1.0 0.42059784 0.42059784 0.50000000 1.0 0.41081649 0.41081649 0.50000000 1.0 0.40103515 0.40103515 0.50000000 1.0 0.39125380 0.39125380 0.50000000 1.0 0.38147246 0.38147246 0.50000000 1.0 0.37169111 0.37169111 0.50000000 1.0 0.36190977 0.36190977 0.50000000 1.0 0.35212842 0.35212842 0.50000000 1.0 0.34234708 0.34234708 0.50000000 1.0 0.33256573 0.33256573 0.50000000 1.0 0.32278439 0.32278439 0.50000000 1.0 0.31300304 0.31300304 0.50000000 1.0 0.30322170 0.30322170 0.50000000 1.0 0.29344035 0.29344035 0.50000000 1.0 0.28365901 0.28365901 0.50000000 1.0 0.27387766 0.27387766 0.50000000 1.0 0.26409632 0.26409632 0.50000000 1.0 0.25431497 0.25431497 0.50000000 1.0 0.24453363 0.24453363 0.50000000 1.0 0.23475228 0.23475228 0.50000000 1.0 0.22497094 0.22497094 0.50000000 1.0 0.21518959 0.21518959 0.50000000 1.0 0.20540825 0.20540825 0.50000000 1.0 0.19562690 0.19562690 0.50000000 1.0 0.18584556 0.18584556 0.50000000 1.0 0.17606421 0.17606421 0.50000000 1.0 0.16628287 0.16628287 0.50000000 1.0 0.15650152 0.15650152 0.50000000 1.0 0.14672018 0.14672018 0.50000000 1.0 0.13693883 0.13693883 0.50000000 1.0 0.12715749 0.12715749 0.50000000 1.0 0.11737614 0.11737614 0.50000000 1.0 0.10759480 0.10759480 0.50000000 1.0 0.09781345 0.09781345 0.50000000 1.0 0.08803211 0.08803211 0.50000000 1.0 0.07825076 0.07825076 0.50000000 1.0 0.06846942 0.06846942 0.50000000 1.0 0.05868807 0.05868807 0.50000000 1.0 0.04890673 0.04890673 0.50000000 1.0 0.03912538 0.03912538 0.50000000 1.0 0.02934404 0.02934404 0.50000000 1.0 0.01956269 0.01956269 0.50000000 1.0 0.00978135 0.00978135 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 -0.00000000 0.47916667 1.0 0.00000000 -0.00000000 0.45833333 1.0 0.00000000 -0.00000000 0.43750000 1.0 0.00000000 -0.00000000 0.41666667 1.0 0.00000000 -0.00000000 0.39583333 1.0 0.00000000 -0.00000000 0.37500000 1.0 0.00000000 -0.00000000 0.35416667 1.0 0.00000000 -0.00000000 0.33333333 1.0 0.00000000 -0.00000000 0.31250000 1.0 0.00000000 -0.00000000 0.29166667 1.0 -0.00000000 0.00000000 0.27083333 1.0 0.00000000 0.00000000 0.25000000 1.0 0.00000000 -0.00000000 0.22916667 1.0 0.00000000 -0.00000000 0.20833333 1.0 0.00000000 -0.00000000 0.18750000 1.0 0.00000000 -0.00000000 0.16666667 1.0 0.00000000 -0.00000000 0.14583333 1.0 0.00000000 -0.00000000 0.12500000 1.0 0.00000000 0.00000000 0.10416667 1.0 0.00000000 -0.00000000 0.08333333 1.0 0.00000000 0.00000000 0.06250000 1.0 0.00000000 -0.00000000 0.04166667 1.0 0.00000000 0.00000000 0.02083333 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 -0.01086957 0.01086957 0.00000000 1.0 -0.02173913 0.02173913 0.00000000 1.0 -0.03260870 0.03260870 0.00000000 1.0 -0.04347826 0.04347826 0.00000000 1.0 -0.05434783 0.05434783 0.00000000 1.0 -0.06521739 0.06521739 0.00000000 1.0 -0.07608696 0.07608696 0.00000000 1.0 -0.08695652 0.08695652 0.00000000 1.0 -0.09782609 0.09782609 0.00000000 1.0 -0.10869565 0.10869565 0.00000000 1.0 -0.11956522 0.11956522 0.00000000 1.0 -0.13043478 0.13043478 0.00000000 1.0 -0.14130435 0.14130435 0.00000000 1.0 -0.15217391 0.15217391 0.00000000 1.0 -0.16304348 0.16304348 0.00000000 1.0 -0.17391304 0.17391304 0.00000000 1.0 -0.18478261 0.18478261 0.00000000 1.0 -0.19565217 0.19565217 0.00000000 1.0 -0.20652174 0.20652174 0.00000000 1.0 -0.21739130 0.21739130 0.00000000 1.0 -0.22826087 0.22826087 0.00000000 1.0 -0.23913043 0.23913043 0.00000000 1.0 -0.25000000 0.25000000 0.00000000 1.0 -0.26086957 0.26086957 0.00000000 1.0 -0.27173913 0.27173913 0.00000000 1.0 -0.28260870 0.28260870 0.00000000 1.0 -0.29347826 0.29347826 0.00000000 1.0 -0.30434783 0.30434783 0.00000000 1.0 -0.31521739 0.31521739 0.00000000 1.0 -0.32608696 0.32608696 0.00000000 1.0 -0.33695652 0.33695652 0.00000000 1.0 -0.34782609 0.34782609 0.00000000 1.0 -0.35869565 0.35869565 0.00000000 1.0 -0.36956522 0.36956522 0.00000000 1.0 -0.38043478 0.38043478 0.00000000 1.0 -0.39130435 0.39130435 0.00000000 1.0 -0.40217391 0.40217391 0.00000000 1.0 -0.41304348 0.41304348 0.00000000 1.0 -0.42391304 0.42391304 0.00000000 1.0 -0.43478261 0.43478261 0.00000000 1.0 -0.44565217 0.44565217 0.00000000 1.0 -0.45652174 0.45652174 0.00000000 1.0 -0.46739130 0.46739130 0.00000000 1.0 -0.47826087 0.47826087 0.00000000 1.0 -0.48913043 0.48913043 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.49194464 0.50805536 0.00000000 1.0 -0.48388929 0.51611071 0.00000000 1.0 -0.47583393 0.52416607 0.00000000 1.0 -0.46777857 0.53222143 0.00000000 1.0 -0.45972322 0.54027678 0.00000000 1.0 -0.45972322 0.54027678 0.00000000 1.0 -0.45972322 0.54027678 0.02083333 1.0 -0.45972322 0.54027678 0.04166667 1.0 -0.45972322 0.54027678 0.06250000 1.0 -0.45972322 0.54027678 0.08333333 1.0 -0.45972322 0.54027678 0.10416667 1.0 -0.45972322 0.54027678 0.12500000 1.0 -0.45972322 0.54027678 0.14583333 1.0 -0.45972322 0.54027678 0.16666667 1.0 -0.45972322 0.54027678 0.18750000 1.0 -0.45972322 0.54027678 0.20833333 1.0 -0.45972322 0.54027678 0.22916667 1.0 -0.45972322 0.54027678 0.25000000 1.0 -0.45972322 0.54027678 0.27083333 1.0 -0.45972322 0.54027678 0.29166667 1.0 -0.45972322 0.54027678 0.31250000 1.0 -0.45972322 0.54027678 0.33333333 1.0 -0.45972322 0.54027678 0.35416667 1.0 -0.45972322 0.54027678 0.37500000 1.0 -0.45972322 0.54027678 0.39583333 1.0 -0.45972322 0.54027678 0.41666667 1.0 -0.45972322 0.54027678 0.43750000 1.0 -0.45972322 0.54027678 0.45833333 1.0 -0.45972322 0.54027678 0.47916667 1.0 -0.45972322 0.54027678 0.50000000 1.0 -0.45972322 0.54027678 0.50000000 1.0 -0.46777857 0.53222143 0.50000000 1.0 -0.47583393 0.52416607 0.50000000 1.0 -0.48388929 0.51611071 0.50000000 1.0 -0.49194464 0.50805536 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.47916667 1.0 -0.50000000 0.50000000 0.45833333 1.0 -0.50000000 0.50000000 0.43750000 1.0 -0.50000000 0.50000000 0.41666667 1.0 -0.50000000 0.50000000 0.39583333 1.0 -0.50000000 0.50000000 0.37500000 1.0 -0.50000000 0.50000000 0.35416667 1.0 -0.50000000 0.50000000 0.33333333 1.0 -0.50000000 0.50000000 0.31250000 1.0 -0.50000000 0.50000000 0.29166667 1.0 -0.50000000 0.50000000 0.27083333 1.0 -0.50000000 0.50000000 0.25000000 1.0 -0.50000000 0.50000000 0.22916667 1.0 -0.50000000 0.50000000 0.20833333 1.0 -0.50000000 0.50000000 0.18750000 1.0 -0.50000000 0.50000000 0.16666667 1.0 -0.50000000 0.50000000 0.14583333 1.0 -0.50000000 0.50000000 0.12500000 1.0 -0.50000000 0.50000000 0.10416667 1.0 -0.50000000 0.50000000 0.08333333 1.0 -0.50000000 0.50000000 0.06250000 1.0 -0.50000000 0.50000000 0.04166667 1.0 -0.50000000 0.50000000 0.02083333 1.0 -0.50000000 0.50000000 0.00000000 1.0 0.00000000 0.00000000 0.50000000 1.0 -0.01086957 0.01086957 0.50000000 1.0 -0.02173913 0.02173913 0.50000000 1.0 -0.03260870 0.03260870 0.50000000 1.0 -0.04347826 0.04347826 0.50000000 1.0 -0.05434783 0.05434783 0.50000000 1.0 -0.06521739 0.06521739 0.50000000 1.0 -0.07608696 0.07608696 0.50000000 1.0 -0.08695652 0.08695652 0.50000000 1.0 -0.09782609 0.09782609 0.50000000 1.0 -0.10869565 0.10869565 0.50000000 1.0 -0.11956522 0.11956522 0.50000000 1.0 -0.13043478 0.13043478 0.50000000 1.0 -0.14130435 0.14130435 0.50000000 1.0 -0.15217391 0.15217391 0.50000000 1.0 -0.16304348 0.16304348 0.50000000 1.0 -0.17391304 0.17391304 0.50000000 1.0 -0.18478261 0.18478261 0.50000000 1.0 -0.19565217 0.19565217 0.50000000 1.0 -0.20652174 0.20652174 0.50000000 1.0 -0.21739130 0.21739130 0.50000000 1.0 -0.22826087 0.22826087 0.50000000 1.0 -0.23913043 0.23913043 0.50000000 1.0 -0.25000000 0.25000000 0.50000000 1.0 -0.26086957 0.26086957 0.50000000 1.0 -0.27173913 0.27173913 0.50000000 1.0 -0.28260870 0.28260870 0.50000000 1.0 -0.29347826 0.29347826 0.50000000 1.0 -0.30434783 0.30434783 0.50000000 1.0 -0.31521739 0.31521739 0.50000000 1.0 -0.32608696 0.32608696 0.50000000 1.0 -0.33695652 0.33695652 0.50000000 1.0 -0.34782609 0.34782609 0.50000000 1.0 -0.35869565 0.35869565 0.50000000 1.0 -0.36956522 0.36956522 0.50000000 1.0 -0.38043478 0.38043478 0.50000000 1.0 -0.39130435 0.39130435 0.50000000 1.0 -0.40217391 0.40217391 0.50000000 1.0 -0.41304348 0.41304348 0.50000000 1.0 -0.42391304 0.42391304 0.50000000 1.0 -0.43478261 0.43478261 0.50000000 1.0 -0.44565217 0.44565217 0.50000000 1.0 -0.45652174 0.45652174 0.50000000 1.0 -0.46739130 0.46739130 0.50000000 1.0 -0.47826087 0.47826087 0.50000000 1.0 -0.48913043 0.48913043 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0