! Pwscf input file created with ciftopw.py ! Compound: WOF4 &control calculation = 'bands' prefix = 'WOF4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 16.3943640777263440 celldm(2) = 1.0000000000000000 celldm(3) = 0.5936240525835448 celldm(4) = 0.0523394997983016 celldm(5) = 0.0523394997983016 celldm(6) = -0.3813669019583871 nat = 24 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 F 18.9984 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF W 183.8400 W.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 240 0.00000000 0.00000000 0.00000000 1.0 0.01508168 0.01508168 0.00046859 1.0 0.03016336 0.03016336 0.00093718 1.0 0.04524504 0.04524504 0.00140576 1.0 0.06032672 0.06032672 0.00187435 1.0 0.07540840 0.07540840 0.00234294 1.0 0.09049008 0.09049008 0.00281153 1.0 0.10557176 0.10557176 0.00328011 1.0 0.12065344 0.12065344 0.00374870 1.0 0.13573512 0.13573512 0.00421729 1.0 0.15081680 0.15081680 0.00468588 1.0 0.16589848 0.16589848 0.00515446 1.0 0.18098016 0.18098016 0.00562305 1.0 0.19606184 0.19606184 0.00609164 1.0 0.21114352 0.21114352 0.00656023 1.0 0.22622520 0.22622520 0.00702881 1.0 0.24130688 0.24130688 0.00749740 1.0 0.25638856 0.25638856 0.00796599 1.0 0.27147024 0.27147024 0.00843458 1.0 0.28655192 0.28655192 0.00890316 1.0 0.30163360 0.30163360 0.00937175 1.0 0.31671528 0.31671528 0.00984034 1.0 0.33179696 0.33179696 0.01030893 1.0 0.34687864 0.34687864 0.01077751 1.0 0.36196032 0.36196032 0.01124610 1.0 0.36196032 0.36196032 0.01124610 1.0 0.36336847 0.36336847 0.02721715 1.0 0.36477663 0.36477663 0.04318821 1.0 0.36618479 0.36618479 0.05915926 1.0 0.36759295 0.36759295 0.07513031 1.0 0.36900111 0.36900111 0.09110136 1.0 0.37040927 0.37040927 0.10707241 1.0 0.37181743 0.37181743 0.12304347 1.0 0.37322559 0.37322559 0.13901452 1.0 0.37463374 0.37463374 0.15498557 1.0 0.37604190 0.37604190 0.17095662 1.0 0.37745006 0.37745006 0.18692768 1.0 0.37885822 0.37885822 0.20289873 1.0 0.38026638 0.38026638 0.21886978 1.0 0.38167454 0.38167454 0.23484083 1.0 0.38308270 0.38308270 0.25081188 1.0 0.38449086 0.38449086 0.26678294 1.0 0.38589901 0.38589901 0.28275399 1.0 0.38730717 0.38730717 0.29872504 1.0 0.38871533 0.38871533 0.31469609 1.0 0.39012349 0.39012349 0.33066715 1.0 0.39153165 0.39153165 0.34663820 1.0 0.39293981 0.39293981 0.36260925 1.0 0.39434797 0.39434797 0.37858030 1.0 0.39575612 0.39575612 0.39455135 1.0 0.39716428 0.39716428 0.41052241 1.0 0.39857244 0.39857244 0.42649346 1.0 0.39998060 0.39998060 0.44246451 1.0 0.40138876 0.40138876 0.45843556 1.0 0.40279692 0.40279692 0.47440661 1.0 0.40420508 0.40420508 0.49037767 1.0 0.40420508 0.40420508 0.49037767 1.0 0.39213515 0.39213515 0.49634008 1.0 0.38006521 0.38006521 0.50230249 1.0 0.36799528 0.36799528 0.50826490 1.0 0.35592535 0.35592535 0.51422731 1.0 0.34385542 0.34385542 0.52018972 1.0 0.33178549 0.33178549 0.52615213 1.0 0.31971555 0.31971555 0.53211454 1.0 0.31971555 0.31971555 0.53211454 1.0 0.30449100 0.30449100 0.53058527 1.0 0.28926645 0.28926645 0.52905601 1.0 0.27404190 0.27404190 0.52752675 1.0 0.25881735 0.25881735 0.52599748 1.0 0.24359280 0.24359280 0.52446822 1.0 0.22836825 0.22836825 0.52293896 1.0 0.21314370 0.21314370 0.52140969 1.0 0.19791915 0.19791915 0.51988043 1.0 0.18269460 0.18269460 0.51835116 1.0 0.16747005 0.16747005 0.51682190 1.0 0.15224550 0.15224550 0.51529264 1.0 0.13702095 0.13702095 0.51376337 1.0 0.12179640 0.12179640 0.51223411 1.0 0.10657185 0.10657185 0.51070485 1.0 0.09134730 0.09134730 0.50917558 1.0 0.07612275 0.07612275 0.50764632 1.0 0.06089820 0.06089820 0.50611705 1.0 0.04567365 0.04567365 0.50458779 1.0 0.03044910 0.03044910 0.50305853 1.0 0.01522455 0.01522455 0.50152926 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.02272727 -0.02272727 0.50000000 1.0 0.04545455 -0.04545455 0.50000000 1.0 0.06818182 -0.06818182 0.50000000 1.0 0.09090909 -0.09090909 0.50000000 1.0 0.11363636 -0.11363636 0.50000000 1.0 0.13636364 -0.13636364 0.50000000 1.0 0.15909091 -0.15909091 0.50000000 1.0 0.18181818 -0.18181818 0.50000000 1.0 0.20454545 -0.20454545 0.50000000 1.0 0.22727273 -0.22727273 0.50000000 1.0 0.25000000 -0.25000000 0.50000000 1.0 0.27272727 -0.27272727 0.50000000 1.0 0.29545455 -0.29545455 0.50000000 1.0 0.31818182 -0.31818182 0.50000000 1.0 0.34090909 -0.34090909 0.50000000 1.0 0.36363636 -0.36363636 0.50000000 1.0 0.38636364 -0.38636364 0.50000000 1.0 0.40909091 -0.40909091 0.50000000 1.0 0.43181818 -0.43181818 0.50000000 1.0 0.45454545 -0.45454545 0.50000000 1.0 0.47727273 -0.47727273 0.50000000 1.0 0.50000000 -0.50000000 0.50000000 1.0 0.50000000 -0.50000000 0.50000000 1.0 0.51368499 -0.48631501 0.50137462 1.0 0.52736998 -0.47263002 0.50274924 1.0 0.54105497 -0.45894503 0.50412386 1.0 0.55473996 -0.44526004 0.50549848 1.0 0.56842494 -0.43157506 0.50687310 1.0 0.58210993 -0.41789007 0.50824771 1.0 0.59579492 -0.40420508 0.50962233 1.0 0.68028445 -0.31971555 0.46788546 1.0 0.67887629 -0.32112371 0.45191441 1.0 0.67746813 -0.32253187 0.43594336 1.0 0.67605997 -0.32394003 0.41997231 1.0 0.67465181 -0.32534819 0.40400125 1.0 0.67324365 -0.32675635 0.38803020 1.0 0.67183549 -0.32816451 0.37205915 1.0 0.67042733 -0.32957267 0.35608810 1.0 0.66901918 -0.33098082 0.34011705 1.0 0.66761102 -0.33238898 0.32414599 1.0 0.66620286 -0.33379714 0.30817494 1.0 0.66479470 -0.33520530 0.29220389 1.0 0.66338654 -0.33661346 0.27623284 1.0 0.66197838 -0.33802162 0.26026178 1.0 0.66057022 -0.33942978 0.24429073 1.0 0.65916206 -0.34083794 0.22831968 1.0 0.65775391 -0.34224609 0.21234863 1.0 0.65634575 -0.34365425 0.19637758 1.0 0.65493759 -0.34506241 0.18040652 1.0 0.65352943 -0.34647057 0.16443547 1.0 0.65212127 -0.34787873 0.14846442 1.0 0.65071311 -0.34928689 0.13249337 1.0 0.64930495 -0.35069505 0.11652232 1.0 0.64789680 -0.35210320 0.10055126 1.0 0.64648864 -0.35351136 0.08458021 1.0 0.64508048 -0.35491952 0.06860916 1.0 0.64367232 -0.35632768 0.05263811 1.0 0.64226416 -0.35773584 0.03666705 1.0 0.64085600 -0.35914400 0.02069600 1.0 0.63944784 -0.36055216 0.00472495 1.0 0.63803968 -0.36196032 -0.01124610 1.0 0.63803968 -0.36196032 -0.01124610 1.0 0.62423572 -0.37576428 -0.01012149 1.0 0.61043175 -0.38956825 -0.00899688 1.0 0.59662778 -0.40337222 -0.00787227 1.0 0.58282381 -0.41717619 -0.00674766 1.0 0.56901984 -0.43098016 -0.00562305 1.0 0.55521587 -0.44478413 -0.00449844 1.0 0.54141191 -0.45858809 -0.00337383 1.0 0.52760794 -0.47239206 -0.00224922 1.0 0.51380397 -0.48619603 -0.00112461 1.0 0.50000000 -0.50000000 0.00000000 1.0 0.50000000 -0.50000000 0.00000000 1.0 0.47727273 -0.47727273 0.00000000 1.0 0.45454545 -0.45454545 0.00000000 1.0 0.43181818 -0.43181818 0.00000000 1.0 0.40909091 -0.40909091 0.00000000 1.0 0.38636364 -0.38636364 0.00000000 1.0 0.36363636 -0.36363636 0.00000000 1.0 0.34090909 -0.34090909 0.00000000 1.0 0.31818182 -0.31818182 0.00000000 1.0 0.29545455 -0.29545455 0.00000000 1.0 0.27272727 -0.27272727 0.00000000 1.0 0.25000000 -0.25000000 0.00000000 1.0 0.22727273 -0.22727273 0.00000000 1.0 0.20454545 -0.20454545 0.00000000 1.0 0.18181818 -0.18181818 0.00000000 1.0 0.15909091 -0.15909091 0.00000000 1.0 0.13636364 -0.13636364 0.00000000 1.0 0.11363636 -0.11363636 0.00000000 1.0 0.09090909 -0.09090909 0.00000000 1.0 0.06818182 -0.06818182 0.00000000 1.0 0.04545455 -0.04545455 0.00000000 1.0 0.02272727 -0.02272727 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.02500000 0.00000000 0.00000000 1.0 0.05000000 0.00000000 0.00000000 1.0 0.07500000 0.00000000 0.00000000 1.0 0.10000000 0.00000000 0.00000000 1.0 0.12500000 0.00000000 0.00000000 1.0 0.15000000 0.00000000 0.00000000 1.0 0.17500000 0.00000000 0.00000000 1.0 0.20000000 0.00000000 0.00000000 1.0 0.22500000 0.00000000 0.00000000 1.0 0.25000000 0.00000000 0.00000000 1.0 0.27500000 0.00000000 0.00000000 1.0 0.30000000 0.00000000 0.00000000 1.0 0.32500000 -0.00000000 0.00000000 1.0 0.35000000 0.00000000 0.00000000 1.0 0.37500000 -0.00000000 0.00000000 1.0 0.40000000 0.00000000 0.00000000 1.0 0.42500000 -0.00000000 0.00000000 1.0 0.45000000 0.00000000 0.00000000 1.0 0.47500000 -0.00000000 -0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.48611111 0.00000000 0.48611111 1.0 0.47222222 -0.00000000 0.47222222 1.0 0.45833333 -0.00000000 0.45833333 1.0 0.44444444 -0.00000000 0.44444444 1.0 0.43055556 -0.00000000 0.43055556 1.0 0.41666667 -0.00000000 0.41666667 1.0 0.40277778 -0.00000000 0.40277778 1.0 0.38888889 -0.00000000 0.38888889 1.0 0.37500000 -0.00000000 0.37500000 1.0 0.36111111 0.00000000 0.36111111 1.0 0.34722222 -0.00000000 0.34722222 1.0 0.33333333 -0.00000000 0.33333333 1.0 0.31944444 -0.00000000 0.31944444 1.0 0.30555556 -0.00000000 0.30555556 1.0 0.29166667 0.00000000 0.29166667 1.0 0.27777778 0.00000000 0.27777778 1.0 0.26388889 -0.00000000 0.26388889 1.0 0.25000000 0.00000000 0.25000000 1.0 0.23611111 0.00000000 0.23611111 1.0 0.22222222 -0.00000000 0.22222222 1.0 0.20833333 0.00000000 0.20833333 1.0 0.19444444 -0.00000000 0.19444444 1.0 0.18055556 0.00000000 0.18055556 1.0 0.16666667 -0.00000000 0.16666667 1.0 0.15277778 -0.00000000 0.15277778 1.0 0.13888889 0.00000000 0.13888889 1.0 0.12500000 0.00000000 0.12500000 1.0 0.11111111 0.00000000 0.11111111 1.0 0.09722222 -0.00000000 0.09722222 1.0 0.08333333 0.00000000 0.08333333 1.0 0.06944444 -0.00000000 0.06944444 1.0 0.05555556 -0.00000000 0.05555556 1.0 0.04166667 0.00000000 0.04166667 1.0 0.02777778 -0.00000000 0.02777778 1.0 0.01388889 0.00000000 0.01388889 1.0 0.00000000 0.00000000 0.00000000 1.0