! Pwscf input file created with ciftopw.py ! Compound: PbWO4 &control calculation = 'bands' prefix = 'PbWO4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.4736102411087586 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.7072528216800175 celldm(5) = -0.7072528216800175 celldm(6) = 0.4145056433600347 nat = 12 ntyp = 3 ecutwfc = 80.00000000 ecutrho = 324.00000000 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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Pb 207.2000 Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF W 183.8400 W.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 276 0.00000000 0.00000000 0.00000000 1.0 -0.00000000 0.00000000 0.01219512 1.0 -0.00000000 0.00000000 0.02439024 1.0 -0.00000000 0.00000000 0.03658537 1.0 -0.00000000 0.00000000 0.04878049 1.0 -0.00000000 0.00000000 0.06097561 1.0 -0.00000000 0.00000000 0.07317073 1.0 -0.00000000 0.00000000 0.08536585 1.0 -0.00000000 0.00000000 0.09756098 1.0 -0.00000000 0.00000000 0.10975610 1.0 -0.00000000 0.00000000 0.12195122 1.0 -0.00000000 0.00000000 0.13414634 1.0 -0.00000000 0.00000000 0.14634146 1.0 -0.00000000 0.00000000 0.15853659 1.0 -0.00000000 0.00000000 0.17073171 1.0 -0.00000000 0.00000000 0.18292683 1.0 -0.00000000 0.00000000 0.19512195 1.0 -0.00000000 0.00000000 0.20731707 1.0 -0.00000000 0.00000000 0.21951220 1.0 -0.00000000 0.00000000 0.23170732 1.0 -0.00000000 0.00000000 0.24390244 1.0 -0.00000000 0.00000000 0.25609756 1.0 -0.00000000 0.00000000 0.26829268 1.0 -0.00000000 0.00000000 0.28048780 1.0 -0.00000000 0.00000000 0.29268293 1.0 -0.00000000 0.00000000 0.30487805 1.0 -0.00000000 0.00000000 0.31707317 1.0 -0.00000000 0.00000000 0.32926829 1.0 -0.00000000 0.00000000 0.34146341 1.0 -0.00000000 0.00000000 0.35365854 1.0 -0.00000000 0.00000000 0.36585366 1.0 -0.00000000 0.00000000 0.37804878 1.0 -0.00000000 0.00000000 0.39024390 1.0 -0.00000000 0.00000000 0.40243902 1.0 -0.00000000 0.00000000 0.41463415 1.0 -0.00000000 0.00000000 0.42682927 1.0 -0.00000000 0.00000000 0.43902439 1.0 -0.00000000 0.00000000 0.45121951 1.0 -0.00000000 0.00000000 0.46341463 1.0 -0.00000000 0.00000000 0.47560976 1.0 -0.00000000 0.00000000 0.48780488 1.0 -0.00000000 0.00000000 0.50000000 1.0 -0.00000000 0.00000000 0.50000000 1.0 -0.01149782 0.01149782 0.50000000 1.0 -0.02299564 0.02299564 0.50000000 1.0 -0.03449346 0.03449346 0.50000000 1.0 -0.04599128 0.04599128 0.50000000 1.0 -0.05748910 0.05748910 0.50000000 1.0 -0.06898692 0.06898692 0.50000000 1.0 -0.08048474 0.08048474 0.50000000 1.0 -0.09198256 0.09198256 0.50000000 1.0 -0.10348039 0.10348039 0.50000000 1.0 -0.10348039 0.10348039 0.50000000 1.0 -0.11210038 0.11210038 0.49138001 1.0 -0.12072037 0.12072037 0.48276002 1.0 -0.12934036 0.12934036 0.47414003 1.0 -0.13796035 0.13796035 0.46552003 1.0 -0.14658034 0.14658034 0.45690004 1.0 -0.15520034 0.15520034 0.44828005 1.0 -0.16382033 0.16382033 0.43966006 1.0 -0.17244032 0.17244032 0.43104007 1.0 -0.18106031 0.18106031 0.42242008 1.0 -0.18968030 0.18968030 0.41380008 1.0 -0.19830029 0.19830029 0.40518009 1.0 -0.20692028 0.20692028 0.39656010 1.0 -0.21554028 0.21554028 0.38794011 1.0 -0.22416027 0.22416027 0.37932012 1.0 -0.23278026 0.23278026 0.37070013 1.0 -0.24140025 0.24140025 0.36208013 1.0 -0.25002024 0.25002024 0.35346014 1.0 -0.25864023 0.25864023 0.34484015 1.0 -0.26726023 0.26726023 0.33622016 1.0 -0.27588022 0.27588022 0.32760017 1.0 -0.28450021 0.28450021 0.31898018 1.0 -0.29312020 0.29312020 0.31036018 1.0 -0.30174019 0.30174019 0.30174019 1.0 -0.30174019 0.30174019 0.30174019 1.0 -0.29311904 0.29311904 0.29311904 1.0 -0.28449790 0.28449790 0.28449790 1.0 -0.27587675 0.27587675 0.27587675 1.0 -0.26725560 0.26725560 0.26725560 1.0 -0.25863445 0.25863445 0.25863445 1.0 -0.25001330 0.25001330 0.25001330 1.0 -0.24139215 0.24139215 0.24139215 1.0 -0.23277101 0.23277101 0.23277101 1.0 -0.22414986 0.22414986 0.22414986 1.0 -0.21552871 0.21552871 0.21552871 1.0 -0.20690756 0.20690756 0.20690756 1.0 -0.19828641 0.19828641 0.19828641 1.0 -0.18966526 0.18966526 0.18966526 1.0 -0.18104412 0.18104412 0.18104412 1.0 -0.17242297 0.17242297 0.17242297 1.0 -0.16380182 0.16380182 0.16380182 1.0 -0.15518067 0.15518067 0.15518067 1.0 -0.14655952 0.14655952 0.14655952 1.0 -0.13793837 0.13793837 0.13793837 1.0 -0.12931723 0.12931723 0.12931723 1.0 -0.12069608 0.12069608 0.12069608 1.0 -0.11207493 0.11207493 0.11207493 1.0 -0.10345378 0.10345378 0.10345378 1.0 -0.09483263 0.09483263 0.09483263 1.0 -0.08621148 0.08621148 0.08621148 1.0 -0.07759034 0.07759034 0.07759034 1.0 -0.06896919 0.06896919 0.06896919 1.0 -0.06034804 0.06034804 0.06034804 1.0 -0.05172689 0.05172689 0.05172689 1.0 -0.04310574 0.04310574 0.04310574 1.0 -0.03448459 0.03448459 0.03448459 1.0 -0.02586345 0.02586345 0.02586345 1.0 -0.01724230 0.01724230 0.01724230 1.0 -0.00862115 0.00862115 0.00862115 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01851852 0.01851852 -0.01851852 1.0 0.03703704 0.03703704 -0.03703704 1.0 0.05555556 0.05555556 -0.05555556 1.0 0.07407407 0.07407407 -0.07407407 1.0 0.09259259 0.09259259 -0.09259259 1.0 0.11111111 0.11111111 -0.11111111 1.0 0.12962963 0.12962963 -0.12962963 1.0 0.14814815 0.14814815 -0.14814815 1.0 0.16666667 0.16666667 -0.16666667 1.0 0.18518519 0.18518519 -0.18518519 1.0 0.20370370 0.20370370 -0.20370370 1.0 0.22222222 0.22222222 -0.22222222 1.0 0.24074074 0.24074074 -0.24074074 1.0 0.25925926 0.25925926 -0.25925926 1.0 0.27777778 0.27777778 -0.27777778 1.0 0.29629630 0.29629630 -0.29629630 1.0 0.31481481 0.31481481 -0.31481481 1.0 0.33333333 0.33333333 -0.33333333 1.0 0.35185185 0.35185185 -0.35185185 1.0 0.37037037 0.37037037 -0.37037037 1.0 0.38888889 0.38888889 -0.38888889 1.0 0.40740741 0.40740741 -0.40740741 1.0 0.42592593 0.42592593 -0.42592593 1.0 0.44444444 0.44444444 -0.44444444 1.0 0.46296296 0.46296296 -0.46296296 1.0 0.48148148 0.48148148 -0.48148148 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.49138001 0.50861999 -0.49138001 1.0 0.48276002 0.51723998 -0.48276002 1.0 0.47414003 0.52585997 -0.47414003 1.0 0.46552003 0.53447997 -0.46552003 1.0 0.45690004 0.54309996 -0.45690004 1.0 0.44828005 0.55171995 -0.44828005 1.0 0.43966006 0.56033994 -0.43966006 1.0 0.43104007 0.56895993 -0.43104007 1.0 0.42242008 0.57757992 -0.42242008 1.0 0.41380008 0.58619992 -0.41380008 1.0 0.40518009 0.59481991 -0.40518009 1.0 0.39656010 0.60343990 -0.39656010 1.0 0.38794011 0.61205989 -0.38794011 1.0 0.37932012 0.62067988 -0.37932012 1.0 0.37070013 0.62929987 -0.37070013 1.0 0.36208013 0.63791987 -0.36208013 1.0 0.35346014 0.64653986 -0.35346014 1.0 0.34484015 0.65515985 -0.34484015 1.0 0.33622016 0.66377984 -0.33622016 1.0 0.32760017 0.67239983 -0.32760017 1.0 0.31898018 0.68101982 -0.31898018 1.0 0.31036018 0.68963982 -0.31036018 1.0 0.30174019 0.69825981 -0.30174019 1.0 0.30174019 0.69825981 -0.30174019 1.0 0.28162418 0.68504249 -0.28162418 1.0 0.26150817 0.67182517 -0.26150817 1.0 0.24139215 0.65860785 -0.24139215 1.0 0.22127614 0.64539053 -0.22127614 1.0 0.20116013 0.63217320 -0.20116013 1.0 0.18104412 0.61895588 -0.18104412 1.0 0.16092810 0.60573856 -0.16092810 1.0 0.14081209 0.59252124 -0.14081209 1.0 0.12069608 0.57930392 -0.12069608 1.0 0.10058006 0.56608660 -0.10058006 1.0 0.08046405 0.55286928 -0.08046405 1.0 0.06034804 0.53965196 -0.06034804 1.0 0.04023203 0.52643464 -0.04023203 1.0 0.02011601 0.51321732 -0.02011601 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00862069 0.49137931 0.00862069 1.0 0.01724138 0.48275862 0.01724138 1.0 0.02586207 0.47413793 0.02586207 1.0 0.03448276 0.46551724 0.03448276 1.0 0.04310345 0.45689655 0.04310345 1.0 0.05172414 0.44827586 0.05172414 1.0 0.06034483 0.43965517 0.06034483 1.0 0.06896552 0.43103448 0.06896552 1.0 0.07758621 0.42241379 0.07758621 1.0 0.08620690 0.41379310 0.08620690 1.0 0.09482759 0.40517241 0.09482759 1.0 0.10344828 0.39655172 0.10344828 1.0 0.11206897 0.38793103 0.11206897 1.0 0.12068966 0.37931034 0.12068966 1.0 0.12931034 0.37068966 0.12931034 1.0 0.13793103 0.36206897 0.13793103 1.0 0.14655172 0.35344828 0.14655172 1.0 0.15517241 0.34482759 0.15517241 1.0 0.16379310 0.33620690 0.16379310 1.0 0.17241379 0.32758621 0.17241379 1.0 0.18103448 0.31896552 0.18103448 1.0 0.18965517 0.31034483 0.18965517 1.0 0.19827586 0.30172414 0.19827586 1.0 0.20689655 0.29310345 0.20689655 1.0 0.21551724 0.28448276 0.21551724 1.0 0.22413793 0.27586207 0.22413793 1.0 0.23275862 0.26724138 0.23275862 1.0 0.24137931 0.25862069 0.24137931 1.0 0.25000000 0.25000000 0.25000000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.26562500 0.26562500 0.22790748 1.0 0.28125000 0.28125000 0.20581495 1.0 0.29687500 0.29687500 0.18372243 1.0 0.31250000 0.31250000 0.16162990 1.0 0.32812500 0.32812500 0.13953738 1.0 0.34375000 0.34375000 0.11744486 1.0 0.35937500 0.35937500 0.09535233 1.0 0.37500000 0.37500000 0.07325981 1.0 0.39062500 0.39062500 0.05116728 1.0 0.40625000 0.40625000 0.02907476 1.0 0.42187500 0.42187500 0.00698224 1.0 0.43750000 0.43750000 -0.01511029 1.0 0.45312500 0.45312500 -0.03720281 1.0 0.46875000 0.46875000 -0.05929534 1.0 0.48437500 0.48437500 -0.08138786 1.0 0.50000000 0.50000000 -0.10348039 1.0 0.50000000 0.50000000 -0.10348039 1.0 0.50000000 0.50000000 -0.11549613 1.0 0.50000000 0.50000000 -0.12751188 1.0 0.50000000 0.50000000 -0.13952762 1.0 0.50000000 0.50000000 -0.15154337 1.0 0.50000000 0.50000000 -0.16355911 1.0 0.50000000 0.50000000 -0.17557486 1.0 0.50000000 0.50000000 -0.18759061 1.0 0.50000000 0.50000000 -0.19960635 1.0 0.50000000 0.50000000 -0.21162210 1.0 0.50000000 0.50000000 -0.22363784 1.0 0.50000000 0.50000000 -0.23565359 1.0 0.50000000 0.50000000 -0.24766934 1.0 0.50000000 0.50000000 -0.25968508 1.0 0.50000000 0.50000000 -0.27170083 1.0 0.50000000 0.50000000 -0.28371657 1.0 0.50000000 0.50000000 -0.29573232 1.0 0.50000000 0.50000000 -0.30774807 1.0 0.50000000 0.50000000 -0.31976381 1.0 0.50000000 0.50000000 -0.33177956 1.0 0.50000000 0.50000000 -0.34379530 1.0 0.50000000 0.50000000 -0.35581105 1.0 0.50000000 0.50000000 -0.36782680 1.0 0.50000000 0.50000000 -0.37984254 1.0 0.50000000 0.50000000 -0.39185829 1.0 0.50000000 0.50000000 -0.40387403 1.0 0.50000000 0.50000000 -0.41588978 1.0 0.50000000 0.50000000 -0.42790552 1.0 0.50000000 0.50000000 -0.43992127 1.0 0.50000000 0.50000000 -0.45193702 1.0 0.50000000 0.50000000 -0.46395276 1.0 0.50000000 0.50000000 -0.47596851 1.0 0.50000000 0.50000000 -0.48798425 1.0 0.50000000 0.50000000 -0.50000000 1.0 -0.00000000 0.00000000 0.50000000 1.0 0.01785714 0.01785714 0.48214286 1.0 0.03571429 0.03571429 0.46428571 1.0 0.05357143 0.05357143 0.44642857 1.0 0.07142857 0.07142857 0.42857143 1.0 0.08928571 0.08928571 0.41071429 1.0 0.10714286 0.10714286 0.39285714 1.0 0.12500000 0.12500000 0.37500000 1.0 0.14285714 0.14285714 0.35714286 1.0 0.16071429 0.16071429 0.33928571 1.0 0.17857143 0.17857143 0.32142857 1.0 0.19642857 0.19642857 0.30357143 1.0 0.21428571 0.21428571 0.28571429 1.0 0.23214286 0.23214286 0.26785714 1.0 0.25000000 0.25000000 0.25000000 1.0