! Pwscf input file created with ciftopw.py ! Compound: P &control calculation = 'bands' prefix = 'P' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 6.6593943852359985 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.5409744713679938 celldm(5) = 0.5409744713679938 celldm(6) = 0.5409744713679940 nat = 2 ntyp = 1 ecutwfc = 35.00000000 ecutrho = 172.00000000 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 P 30.9738 P.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 410 0.00000000 0.00000000 0.00000000 1.0 0.00877193 0.00000000 0.00000000 1.0 0.01754386 0.00000000 0.00000000 1.0 0.02631579 -0.00000000 -0.00000000 1.0 0.03508772 0.00000000 0.00000000 1.0 0.04385965 0.00000000 -0.00000000 1.0 0.05263158 -0.00000000 -0.00000000 1.0 0.06140351 0.00000000 0.00000000 1.0 0.07017544 0.00000000 0.00000000 1.0 0.07894737 0.00000000 -0.00000000 1.0 0.08771930 0.00000000 -0.00000000 1.0 0.09649123 -0.00000000 -0.00000000 1.0 0.10526316 -0.00000000 -0.00000000 1.0 0.11403509 0.00000000 -0.00000000 1.0 0.12280702 0.00000000 0.00000000 1.0 0.13157895 -0.00000000 -0.00000000 1.0 0.14035088 0.00000000 0.00000000 1.0 0.14912281 0.00000000 -0.00000000 1.0 0.15789474 0.00000000 -0.00000000 1.0 0.16666667 0.00000000 -0.00000000 1.0 0.17543860 0.00000000 -0.00000000 1.0 0.18421053 0.00000000 0.00000000 1.0 0.19298246 -0.00000000 -0.00000000 1.0 0.20175439 0.00000000 -0.00000000 1.0 0.21052632 -0.00000000 -0.00000000 1.0 0.21929825 0.00000000 -0.00000000 1.0 0.22807018 0.00000000 -0.00000000 1.0 0.23684211 0.00000000 -0.00000000 1.0 0.24561404 0.00000000 0.00000000 1.0 0.25438596 0.00000000 -0.00000000 1.0 0.26315789 -0.00000000 -0.00000000 1.0 0.27192982 0.00000000 0.00000000 1.0 0.28070175 0.00000000 0.00000000 1.0 0.28947368 0.00000000 -0.00000000 1.0 0.29824561 0.00000000 -0.00000000 1.0 0.30701754 0.00000000 -0.00000000 1.0 0.31578947 0.00000000 -0.00000000 1.0 0.32456140 -0.00000000 -0.00000000 1.0 0.33333333 0.00000000 -0.00000000 1.0 0.34210526 0.00000000 -0.00000000 1.0 0.35087719 0.00000000 -0.00000000 1.0 0.35964912 0.00000000 0.00000000 1.0 0.36842105 0.00000000 0.00000000 1.0 0.37719298 0.00000000 0.00000000 1.0 0.38596491 -0.00000000 -0.00000000 1.0 0.39473684 0.00000000 0.00000000 1.0 0.40350877 0.00000000 -0.00000000 1.0 0.41228070 0.00000000 0.00000000 1.0 0.42105263 -0.00000000 -0.00000000 1.0 0.42982456 0.00000000 -0.00000000 1.0 0.43859649 0.00000000 -0.00000000 1.0 0.44736842 0.00000000 -0.00000000 1.0 0.45614035 0.00000000 -0.00000000 1.0 0.46491228 0.00000000 0.00000000 1.0 0.47368421 0.00000000 -0.00000000 1.0 0.48245614 -0.00000000 -0.00000000 1.0 0.49122807 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00533688 -0.00533688 1.0 0.50000000 0.01067376 -0.01067376 1.0 0.50000000 0.01601064 -0.01601064 1.0 0.50000000 0.02134752 -0.02134752 1.0 0.50000000 0.02668440 -0.02668440 1.0 0.50000000 0.03202128 -0.03202128 1.0 0.50000000 0.03735816 -0.03735816 1.0 0.50000000 0.04269504 -0.04269504 1.0 0.50000000 0.04803192 -0.04803192 1.0 0.50000000 0.05336880 -0.05336880 1.0 0.50000000 0.05870568 -0.05870568 1.0 0.50000000 0.06404256 -0.06404256 1.0 0.50000000 0.06937944 -0.06937944 1.0 0.50000000 0.07471632 -0.07471632 1.0 0.50000000 0.08005320 -0.08005320 1.0 0.50000000 0.08539008 -0.08539008 1.0 0.50000000 0.09072696 -0.09072696 1.0 0.50000000 0.09606384 -0.09606384 1.0 0.50000000 0.10140071 -0.10140071 1.0 0.50000000 0.10673759 -0.10673759 1.0 0.50000000 0.11207447 -0.11207447 1.0 0.50000000 0.11741135 -0.11741135 1.0 0.50000000 0.12274823 -0.12274823 1.0 0.50000000 0.12808511 -0.12808511 1.0 0.50000000 0.13342199 -0.13342199 1.0 0.50000000 0.13875887 -0.13875887 1.0 0.50000000 0.14409575 -0.14409575 1.0 0.50000000 0.14943263 -0.14943263 1.0 0.50000000 0.15476951 -0.15476951 1.0 0.50000000 0.16010639 -0.16010639 1.0 0.50000000 0.16544327 -0.16544327 1.0 0.50000000 0.17078015 -0.17078015 1.0 0.50000000 0.17611703 -0.17611703 1.0 0.50000000 0.18145391 -0.18145391 1.0 0.50000000 0.18679079 -0.18679079 1.0 0.50000000 0.19212767 -0.19212767 1.0 0.50000000 0.19746455 -0.19746455 1.0 0.50000000 0.20280143 -0.20280143 1.0 0.50000000 0.20813831 -0.20813831 1.0 0.50000000 0.21347519 -0.21347519 1.0 0.50000000 0.21881207 -0.21881207 1.0 0.50000000 0.22414895 -0.22414895 1.0 0.50000000 0.22948583 -0.22948583 1.0 0.50000000 0.23482271 -0.23482271 1.0 0.50000000 0.24015959 -0.24015959 1.0 0.75984041 0.50000000 0.24015959 1.0 0.75453755 0.50000000 0.24546245 1.0 0.74923468 0.50000000 0.25076532 1.0 0.74393182 0.50000000 0.25606818 1.0 0.73862895 0.50000000 0.26137105 1.0 0.73332608 0.50000000 0.26667392 1.0 0.72802322 0.50000000 0.27197678 1.0 0.72272035 0.50000000 0.27727965 1.0 0.71741749 0.50000000 0.28258251 1.0 0.71211462 0.50000000 0.28788538 1.0 0.70681176 0.50000000 0.29318824 1.0 0.70150889 0.50000000 0.29849111 1.0 0.69620603 0.50000000 0.30379397 1.0 0.69090316 0.50000000 0.30909684 1.0 0.68560029 0.50000000 0.31439971 1.0 0.68029743 0.50000000 0.31970257 1.0 0.67499456 0.50000000 0.32500544 1.0 0.66969170 0.50000000 0.33030830 1.0 0.66438883 0.50000000 0.33561117 1.0 0.65908597 0.50000000 0.34091403 1.0 0.65378310 0.50000000 0.34621690 1.0 0.64848024 0.50000000 0.35151976 1.0 0.64317737 0.50000000 0.35682263 1.0 0.63787450 0.50000000 0.36212550 1.0 0.63257164 0.50000000 0.36742836 1.0 0.62726877 0.50000000 0.37273123 1.0 0.62196591 0.50000000 0.37803409 1.0 0.61666304 0.50000000 0.38333696 1.0 0.61136018 0.50000000 0.38863982 1.0 0.60605731 0.50000000 0.39394269 1.0 0.60075445 0.50000000 0.39924555 1.0 0.59545158 0.50000000 0.40454842 1.0 0.59014871 0.50000000 0.40985129 1.0 0.58484585 0.50000000 0.41515415 1.0 0.57954298 0.50000000 0.42045702 1.0 0.57424012 0.50000000 0.42575988 1.0 0.56893725 0.50000000 0.43106275 1.0 0.56363439 0.50000000 0.43636561 1.0 0.55833152 0.50000000 0.44166848 1.0 0.55302866 0.50000000 0.44697134 1.0 0.54772579 0.50000000 0.45227421 1.0 0.54242292 0.50000000 0.45757708 1.0 0.53712006 0.50000000 0.46287994 1.0 0.53181719 0.50000000 0.46818281 1.0 0.52651433 0.50000000 0.47348567 1.0 0.52121146 0.50000000 0.47878854 1.0 0.51590860 0.50000000 0.48409140 1.0 0.51060573 0.50000000 0.48939427 1.0 0.50530287 0.50000000 0.49469713 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.49074074 0.49074074 0.49074074 1.0 0.48148148 0.48148148 0.48148148 1.0 0.47222222 0.47222222 0.47222222 1.0 0.46296296 0.46296296 0.46296296 1.0 0.45370370 0.45370370 0.45370370 1.0 0.44444444 0.44444444 0.44444444 1.0 0.43518519 0.43518519 0.43518519 1.0 0.42592593 0.42592593 0.42592593 1.0 0.41666667 0.41666667 0.41666667 1.0 0.40740741 0.40740741 0.40740741 1.0 0.39814815 0.39814815 0.39814815 1.0 0.38888889 0.38888889 0.38888889 1.0 0.37962963 0.37962963 0.37962963 1.0 0.37037037 0.37037037 0.37037037 1.0 0.36111111 0.36111111 0.36111111 1.0 0.35185185 0.35185185 0.35185185 1.0 0.34259259 0.34259259 0.34259259 1.0 0.33333333 0.33333333 0.33333333 1.0 0.32407407 0.32407407 0.32407407 1.0 0.31481481 0.31481481 0.31481481 1.0 0.30555556 0.30555556 0.30555556 1.0 0.29629630 0.29629630 0.29629630 1.0 0.28703704 0.28703704 0.28703704 1.0 0.27777778 0.27777778 0.27777778 1.0 0.26851852 0.26851852 0.26851852 1.0 0.25925926 0.25925926 0.25925926 1.0 0.25000000 0.25000000 0.25000000 1.0 0.24074074 0.24074074 0.24074074 1.0 0.23148148 0.23148148 0.23148148 1.0 0.22222222 0.22222222 0.22222222 1.0 0.21296296 0.21296296 0.21296296 1.0 0.20370370 0.20370370 0.20370370 1.0 0.19444444 0.19444444 0.19444444 1.0 0.18518519 0.18518519 0.18518519 1.0 0.17592593 0.17592593 0.17592593 1.0 0.16666667 0.16666667 0.16666667 1.0 0.15740741 0.15740741 0.15740741 1.0 0.14814815 0.14814815 0.14814815 1.0 0.13888889 0.13888889 0.13888889 1.0 0.12962963 0.12962963 0.12962963 1.0 0.12037037 0.12037037 0.12037037 1.0 0.11111111 0.11111111 0.11111111 1.0 0.10185185 0.10185185 0.10185185 1.0 0.09259259 0.09259259 0.09259259 1.0 0.08333333 0.08333333 0.08333333 1.0 0.07407407 0.07407407 0.07407407 1.0 0.06481481 0.06481481 0.06481481 1.0 0.05555556 0.05555556 0.05555556 1.0 0.04629630 0.04629630 0.04629630 1.0 0.03703704 0.03703704 0.03703704 1.0 0.02777778 0.02777778 0.02777778 1.0 0.01851852 0.01851852 0.01851852 1.0 0.00925926 0.00925926 0.00925926 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00536348 0.00000000 -0.00536348 1.0 0.01072695 0.00000000 -0.01072695 1.0 0.01609043 0.00000000 -0.01609043 1.0 0.02145390 0.00000000 -0.02145390 1.0 0.02681738 0.00000000 -0.02681738 1.0 0.03218085 0.00000000 -0.03218085 1.0 0.03754433 0.00000000 -0.03754433 1.0 0.04290780 0.00000000 -0.04290780 1.0 0.04827128 0.00000000 -0.04827128 1.0 0.05363475 0.00000000 -0.05363475 1.0 0.05899823 0.00000000 -0.05899823 1.0 0.06436170 0.00000000 -0.06436170 1.0 0.06972518 -0.00000000 -0.06972518 1.0 0.07508865 0.00000000 -0.07508865 1.0 0.08045213 0.00000000 -0.08045213 1.0 0.08581560 0.00000000 -0.08581560 1.0 0.09117908 0.00000000 -0.09117908 1.0 0.09654255 0.00000000 -0.09654255 1.0 0.10190603 0.00000000 -0.10190603 1.0 0.10726951 0.00000000 -0.10726951 1.0 0.11263298 0.00000000 -0.11263298 1.0 0.11799646 0.00000000 -0.11799646 1.0 0.12335993 -0.00000000 -0.12335993 1.0 0.12872341 0.00000000 -0.12872341 1.0 0.13408688 -0.00000000 -0.13408688 1.0 0.13945036 -0.00000000 -0.13945036 1.0 0.14481383 0.00000000 -0.14481383 1.0 0.15017731 0.00000000 -0.15017731 1.0 0.15554078 0.00000000 -0.15554078 1.0 0.16090426 0.00000000 -0.16090426 1.0 0.16626773 0.00000000 -0.16626773 1.0 0.17163121 0.00000000 -0.17163121 1.0 0.17699468 0.00000000 -0.17699468 1.0 0.18235816 0.00000000 -0.18235816 1.0 0.18772163 0.00000000 -0.18772163 1.0 0.19308511 0.00000000 -0.19308511 1.0 0.19844859 0.00000000 -0.19844859 1.0 0.20381206 0.00000000 -0.20381206 1.0 0.20917554 0.00000000 -0.20917554 1.0 0.21453901 0.00000000 -0.21453901 1.0 0.21990249 0.00000000 -0.21990249 1.0 0.22526596 0.00000000 -0.22526596 1.0 0.23062944 0.00000000 -0.23062944 1.0 0.23599291 0.00000000 -0.23599291 1.0 0.24135639 0.00000000 -0.24135639 1.0 0.24671986 -0.00000000 -0.24671986 1.0 0.25208334 0.00000000 -0.25208334 1.0 0.25744681 0.00000000 -0.25744681 1.0 0.26281029 0.00000000 -0.26281029 1.0 0.26817376 -0.00000000 -0.26817376 1.0 0.27353724 0.00000000 -0.27353724 1.0 0.27890071 -0.00000000 -0.27890071 1.0 0.28426419 0.00000000 -0.28426419 1.0 0.28962766 0.00000000 -0.28962766 1.0 0.29499114 -0.00000000 -0.29499114 1.0 0.30035462 0.00000000 -0.30035462 1.0 0.30571809 0.00000000 -0.30571809 1.0 0.31108157 0.00000000 -0.31108157 1.0 0.31644504 0.00000000 -0.31644504 1.0 0.32180852 0.00000000 -0.32180852 1.0 0.32717199 0.00000000 -0.32717199 1.0 0.33253547 0.00000000 -0.33253547 1.0 0.33789894 0.00000000 -0.33789894 1.0 0.34326242 0.00000000 -0.34326242 1.0 0.34862589 0.00000000 -0.34862589 1.0 0.35398937 0.00000000 -0.35398937 1.0 0.35935284 0.00000000 -0.35935284 1.0 0.36471632 0.00000000 -0.36471632 1.0 0.37007979 0.00000000 -0.37007979 1.0 0.62992021 0.37007979 -0.00000000 1.0 0.62472340 0.37527660 -0.00000000 1.0 0.61952659 0.38047341 -0.00000000 1.0 0.61432978 0.38567022 -0.00000000 1.0 0.60913297 0.39086703 -0.00000000 1.0 0.60393616 0.39606384 -0.00000000 1.0 0.59873936 0.40126064 -0.00000000 1.0 0.59354255 0.40645745 -0.00000000 1.0 0.58834574 0.41165426 -0.00000000 1.0 0.58314893 0.41685107 -0.00000000 1.0 0.57795212 0.42204788 -0.00000000 1.0 0.57275532 0.42724468 -0.00000000 1.0 0.56755851 0.43244149 -0.00000000 1.0 0.56236170 0.43763830 -0.00000000 1.0 0.55716489 0.44283511 -0.00000000 1.0 0.55196808 0.44803192 -0.00000000 1.0 0.54677127 0.45322873 -0.00000000 1.0 0.54157447 0.45842553 -0.00000000 1.0 0.53637766 0.46362234 -0.00000000 1.0 0.53118085 0.46881915 -0.00000000 1.0 0.52598404 0.47401596 -0.00000000 1.0 0.52078723 0.47921277 -0.00000000 1.0 0.51559042 0.48440958 -0.00000000 1.0 0.51039362 0.48960638 -0.00000000 1.0 0.50519681 0.49480319 -0.00000000 1.0 0.50000000 0.50000000 -0.00000000 1.0 0.50000000 0.50000000 -0.00000000 1.0 0.50590546 0.50590546 0.01091634 1.0 0.51181093 0.51181093 0.02183269 1.0 0.51771639 0.51771639 0.03274903 1.0 0.52362186 0.52362186 0.04366538 1.0 0.52952732 0.52952732 0.05458172 1.0 0.53543278 0.53543278 0.06549807 1.0 0.54133825 0.54133825 0.07641441 1.0 0.54724371 0.54724371 0.08733076 1.0 0.55314918 0.55314918 0.09824710 1.0 0.55905464 0.55905464 0.10916345 1.0 0.56496010 0.56496010 0.12007979 1.0 0.57086557 0.57086557 0.13099614 1.0 0.57677103 0.57677103 0.14191248 1.0 0.58267649 0.58267649 0.15282883 1.0 0.58858196 0.58858196 0.16374517 1.0 0.59448742 0.59448742 0.17466152 1.0 0.60039289 0.60039289 0.18557786 1.0 0.60629835 0.60629835 0.19649421 1.0 0.61220381 0.61220381 0.20741055 1.0 0.61810928 0.61810928 0.21832690 1.0 0.62401474 0.62401474 0.22924324 1.0 0.62992021 0.62992021 0.24015959 1.0 0.62992021 0.62992021 0.24015959 1.0 0.62682687 0.62682687 0.24634626 1.0 0.62373353 0.62373353 0.25253294 1.0 0.62064019 0.62064019 0.25871962 1.0 0.61754685 0.61754685 0.26490629 1.0 0.61445351 0.61445351 0.27109297 1.0 0.61136018 0.61136018 0.27727965 1.0 0.60826684 0.60826684 0.28346632 1.0 0.60517350 0.60517350 0.28965300 1.0 0.60208016 0.60208016 0.29583968 1.0 0.59898682 0.59898682 0.30202635 1.0 0.59589349 0.59589349 0.30821303 1.0 0.59280015 0.59280015 0.31439971 1.0 0.58970681 0.58970681 0.32058638 1.0 0.58661347 0.58661347 0.32677306 1.0 0.58352013 0.58352013 0.33295974 1.0 0.58042679 0.58042679 0.33914641 1.0 0.57733346 0.57733346 0.34533309 1.0 0.57424012 0.57424012 0.35151976 1.0 0.57114678 0.57114678 0.35770644 1.0 0.56805344 0.56805344 0.36389312 1.0 0.56496010 0.56496010 0.37007979 1.0 0.56186676 0.56186676 0.37626647 1.0 0.55877343 0.55877343 0.38245315 1.0 0.55568009 0.55568009 0.38863982 1.0 0.55258675 0.55258675 0.39482650 1.0 0.54949341 0.54949341 0.40101318 1.0 0.54640007 0.54640007 0.40719985 1.0 0.54330674 0.54330674 0.41338653 1.0 0.54021340 0.54021340 0.41957321 1.0 0.53712006 0.53712006 0.42575988 1.0 0.53402672 0.53402672 0.43194656 1.0 0.53093338 0.53093338 0.43813324 1.0 0.52784004 0.52784004 0.44431991 1.0 0.52474671 0.52474671 0.45050659 1.0 0.52165337 0.52165337 0.45669326 1.0 0.51856003 0.51856003 0.46287994 1.0 0.51546669 0.51546669 0.46906662 1.0 0.51237335 0.51237335 0.47525329 1.0 0.50928001 0.50928001 0.48143997 1.0 0.50618668 0.50618668 0.48762665 1.0 0.50309334 0.50309334 0.49381332 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50683791 0.00973894 0.00973894 1.0 0.51367581 0.01947788 0.01947788 1.0 0.52051372 0.02921683 0.02921683 1.0 0.52735162 0.03895577 0.03895577 1.0 0.53418953 0.04869471 0.04869471 1.0 0.54102743 0.05843365 0.05843365 1.0 0.54786534 0.06817259 0.06817259 1.0 0.55470324 0.07791154 0.07791154 1.0 0.56154115 0.08765048 0.08765048 1.0 0.56837906 0.09738942 0.09738942 1.0 0.57521696 0.10712836 0.10712836 1.0 0.58205487 0.11686730 0.11686730 1.0 0.58889277 0.12660625 0.12660625 1.0 0.59573068 0.13634519 0.13634519 1.0 0.60256858 0.14608413 0.14608413 1.0 0.60940649 0.15582307 0.15582307 1.0 0.61624439 0.16556201 0.16556201 1.0 0.62308230 0.17530096 0.17530096 1.0 0.62992021 0.18503990 0.18503990 1.0 0.63675811 0.19477884 0.19477884 1.0 0.64359602 0.20451778 0.20451778 1.0 0.65043392 0.21425672 0.21425672 1.0 0.65727183 0.22399566 0.22399566 1.0 0.66410973 0.23373461 0.23373461 1.0 0.67094764 0.24347355 0.24347355 1.0 0.67778555 0.25321249 0.25321249 1.0 0.68462345 0.26295143 0.26295143 1.0 0.69146136 0.27269037 0.27269037 1.0 0.69829926 0.28242932 0.28242932 1.0 0.70513717 0.29216826 0.29216826 1.0 0.71197507 0.30190720 0.30190720 1.0 0.71881298 0.31164614 0.31164614 1.0 0.72565088 0.32138508 0.32138508 1.0 0.73248879 0.33112403 0.33112403 1.0 0.73932670 0.34086297 0.34086297 1.0 0.74616460 0.35060191 0.35060191 1.0 0.75300251 0.36034085 0.36034085 1.0 0.75984041 0.37007979 0.37007979 1.0