! Pwscf input file created with ciftopw.py ! Compound: Sr3AlO4F &control calculation = 'bands' prefix = 'Sr3AlO4F' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.8923394262789746 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.5744414010927581 celldm(5) = -0.5744414010927581 celldm(6) = 0.1488828021855159 nat = 18 ntyp = 4 ecutwfc = 50.00000000 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 Al 26.9815 Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF Sr 87.6200 Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 244 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.01515152 1.0 0.00000000 0.00000000 0.03030303 1.0 0.00000000 0.00000000 0.04545455 1.0 0.00000000 0.00000000 0.06060606 1.0 0.00000000 0.00000000 0.07575758 1.0 0.00000000 0.00000000 0.09090909 1.0 0.00000000 0.00000000 0.10606061 1.0 0.00000000 0.00000000 0.12121212 1.0 0.00000000 0.00000000 0.13636364 1.0 0.00000000 0.00000000 0.15151515 1.0 0.00000000 0.00000000 0.16666667 1.0 0.00000000 0.00000000 0.18181818 1.0 -0.00000000 0.00000000 0.19696970 1.0 0.00000000 0.00000000 0.21212121 1.0 0.00000000 0.00000000 0.22727273 1.0 0.00000000 0.00000000 0.24242424 1.0 0.00000000 0.00000000 0.25757576 1.0 0.00000000 0.00000000 0.27272727 1.0 0.00000000 0.00000000 0.28787879 1.0 0.00000000 0.00000000 0.30303030 1.0 0.00000000 0.00000000 0.31818182 1.0 0.00000000 0.00000000 0.33333333 1.0 -0.00000000 0.00000000 0.34848485 1.0 0.00000000 0.00000000 0.36363636 1.0 -0.00000000 0.00000000 0.37878788 1.0 -0.00000000 0.00000000 0.39393939 1.0 0.00000000 0.00000000 0.40909091 1.0 0.00000000 0.00000000 0.42424242 1.0 0.00000000 0.00000000 0.43939394 1.0 0.00000000 0.00000000 0.45454545 1.0 -0.00000000 0.00000000 0.46969697 1.0 0.00000000 0.00000000 0.48484848 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 -0.01424657 0.01424657 0.50000000 1.0 -0.02849314 0.02849314 0.50000000 1.0 -0.04273971 0.04273971 0.50000000 1.0 -0.05698628 0.05698628 0.50000000 1.0 -0.07123285 0.07123285 0.50000000 1.0 -0.08547942 0.08547942 0.50000000 1.0 -0.09972598 0.09972598 0.50000000 1.0 -0.11397255 0.11397255 0.50000000 1.0 -0.12821912 0.12821912 0.50000000 1.0 -0.14246569 0.14246569 0.50000000 1.0 -0.15671226 0.15671226 0.50000000 1.0 -0.17095883 0.17095883 0.50000000 1.0 -0.18520540 0.18520540 0.50000000 1.0 -0.18520540 0.18520540 0.50000000 1.0 -0.19569855 0.19569855 0.48950685 1.0 -0.20619171 0.20619171 0.47901369 1.0 -0.21668486 0.21668486 0.46852054 1.0 -0.22717801 0.22717801 0.45802739 1.0 -0.23767117 0.23767117 0.44753423 1.0 -0.24816432 0.24816432 0.43704108 1.0 -0.25865747 0.25865747 0.42654793 1.0 -0.26915063 0.26915063 0.41605477 1.0 -0.27964378 0.27964378 0.40556162 1.0 -0.29013693 0.29013693 0.39506847 1.0 -0.30063009 0.30063009 0.38457531 1.0 -0.31112324 0.31112324 0.37408216 1.0 -0.32161639 0.32161639 0.36358901 1.0 -0.33210955 0.33210955 0.35309585 1.0 -0.34260270 0.34260270 0.34260270 1.0 -0.34260270 0.34260270 0.34260270 1.0 -0.33189637 0.33189637 0.33189637 1.0 -0.32119003 0.32119003 0.32119003 1.0 -0.31048370 0.31048370 0.31048370 1.0 -0.29977736 0.29977736 0.29977736 1.0 -0.28907103 0.28907103 0.28907103 1.0 -0.27836469 0.27836469 0.27836469 1.0 -0.26765836 0.26765836 0.26765836 1.0 -0.25695203 0.25695203 0.25695203 1.0 -0.24624569 0.24624569 0.24624569 1.0 -0.23553936 0.23553936 0.23553936 1.0 -0.22483302 0.22483302 0.22483302 1.0 -0.21412669 0.21412669 0.21412669 1.0 -0.20342035 0.20342035 0.20342035 1.0 -0.19271402 0.19271402 0.19271402 1.0 -0.18200768 0.18200768 0.18200768 1.0 -0.17130135 0.17130135 0.17130135 1.0 -0.16059502 0.16059502 0.16059502 1.0 -0.14988868 0.14988868 0.14988868 1.0 -0.13918235 0.13918235 0.13918235 1.0 -0.12847601 0.12847601 0.12847601 1.0 -0.11776968 0.11776968 0.11776968 1.0 -0.10706334 0.10706334 0.10706334 1.0 -0.09635701 0.09635701 0.09635701 1.0 -0.08565068 0.08565068 0.08565068 1.0 -0.07494434 0.07494434 0.07494434 1.0 -0.06423801 0.06423801 0.06423801 1.0 -0.05353167 0.05353167 0.05353167 1.0 -0.04282534 0.04282534 0.04282534 1.0 -0.03211900 0.03211900 0.03211900 1.0 -0.02141267 0.02141267 0.02141267 1.0 -0.01070633 0.01070633 0.01070633 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01724138 0.01724138 -0.01724138 1.0 0.03448276 0.03448276 -0.03448276 1.0 0.05172414 0.05172414 -0.05172414 1.0 0.06896552 0.06896552 -0.06896552 1.0 0.08620690 0.08620690 -0.08620690 1.0 0.10344828 0.10344828 -0.10344828 1.0 0.12068966 0.12068966 -0.12068966 1.0 0.13793103 0.13793103 -0.13793103 1.0 0.15517241 0.15517241 -0.15517241 1.0 0.17241379 0.17241379 -0.17241379 1.0 0.18965517 0.18965517 -0.18965517 1.0 0.20689655 0.20689655 -0.20689655 1.0 0.22413793 0.22413793 -0.22413793 1.0 0.24137931 0.24137931 -0.24137931 1.0 0.25862069 0.25862069 -0.25862069 1.0 0.27586207 0.27586207 -0.27586207 1.0 0.29310345 0.29310345 -0.29310345 1.0 0.31034483 0.31034483 -0.31034483 1.0 0.32758621 0.32758621 -0.32758621 1.0 0.34482759 0.34482759 -0.34482759 1.0 0.36206897 0.36206897 -0.36206897 1.0 0.37931034 0.37931034 -0.37931034 1.0 0.39655172 0.39655172 -0.39655172 1.0 0.41379310 0.41379310 -0.41379310 1.0 0.43103448 0.43103448 -0.43103448 1.0 0.44827586 0.44827586 -0.44827586 1.0 0.46551724 0.46551724 -0.46551724 1.0 0.48275862 0.48275862 -0.48275862 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.48950685 0.51049315 -0.48950685 1.0 0.47901369 0.52098631 -0.47901369 1.0 0.46852054 0.53147946 -0.46852054 1.0 0.45802739 0.54197261 -0.45802739 1.0 0.44753423 0.55246577 -0.44753423 1.0 0.43704108 0.56295892 -0.43704108 1.0 0.42654793 0.57345207 -0.42654793 1.0 0.41605477 0.58394523 -0.41605477 1.0 0.40556162 0.59443838 -0.40556162 1.0 0.39506847 0.60493153 -0.39506847 1.0 0.38457531 0.61542469 -0.38457531 1.0 0.37408216 0.62591784 -0.37408216 1.0 0.36358901 0.63641099 -0.36358901 1.0 0.35309585 0.64690415 -0.35309585 1.0 0.34260270 0.65739730 -0.34260270 1.0 0.34260270 0.65739730 -0.34260270 1.0 0.32244960 0.64813864 -0.32244960 1.0 0.30229650 0.63887997 -0.30229650 1.0 0.28214340 0.62962131 -0.28214340 1.0 0.26199030 0.62036264 -0.26199030 1.0 0.24183720 0.61110398 -0.24183720 1.0 0.22168410 0.60184531 -0.22168410 1.0 0.20153100 0.59258665 -0.20153100 1.0 0.18137790 0.58332798 -0.18137790 1.0 0.16122480 0.57406932 -0.16122480 1.0 0.14107170 0.56481065 -0.14107170 1.0 0.12091860 0.55555199 -0.12091860 1.0 0.10076550 0.54629332 -0.10076550 1.0 0.08061240 0.53703466 -0.08061240 1.0 0.06045930 0.52777599 -0.06045930 1.0 0.04030620 0.51851733 -0.04030620 1.0 0.02015310 0.50925866 -0.02015310 1.0 -0.00000000 0.50000000 0.00000000 1.0 -0.00000000 0.50000000 0.00000000 1.0 0.01041667 0.48958333 0.01041667 1.0 0.02083333 0.47916667 0.02083333 1.0 0.03125000 0.46875000 0.03125000 1.0 0.04166667 0.45833333 0.04166667 1.0 0.05208333 0.44791667 0.05208333 1.0 0.06250000 0.43750000 0.06250000 1.0 0.07291667 0.42708333 0.07291667 1.0 0.08333333 0.41666667 0.08333333 1.0 0.09375000 0.40625000 0.09375000 1.0 0.10416667 0.39583333 0.10416667 1.0 0.11458333 0.38541667 0.11458333 1.0 0.12500000 0.37500000 0.12500000 1.0 0.13541667 0.36458333 0.13541667 1.0 0.14583333 0.35416667 0.14583333 1.0 0.15625000 0.34375000 0.15625000 1.0 0.16666667 0.33333333 0.16666667 1.0 0.17708333 0.32291667 0.17708333 1.0 0.18750000 0.31250000 0.18750000 1.0 0.19791667 0.30208333 0.19791667 1.0 0.20833333 0.29166667 0.20833333 1.0 0.21875000 0.28125000 0.21875000 1.0 0.22916667 0.27083333 0.22916667 1.0 0.23958333 0.26041667 0.23958333 1.0 0.25000000 0.25000000 0.25000000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.26315789 0.26315789 0.22709445 1.0 0.27631579 0.27631579 0.20418891 1.0 0.28947368 0.28947368 0.18128336 1.0 0.30263158 0.30263158 0.15837781 1.0 0.31578947 0.31578947 0.13547226 1.0 0.32894737 0.32894737 0.11256672 1.0 0.34210526 0.34210526 0.08966117 1.0 0.35526316 0.35526316 0.06675562 1.0 0.36842105 0.36842105 0.04385007 1.0 0.38157895 0.38157895 0.02094453 1.0 0.39473684 0.39473684 -0.00196102 1.0 0.40789474 0.40789474 -0.02486657 1.0 0.42105263 0.42105263 -0.04777212 1.0 0.43421053 0.43421053 -0.07067766 1.0 0.44736842 0.44736842 -0.09358321 1.0 0.46052632 0.46052632 -0.11648876 1.0 0.47368421 0.47368421 -0.13939431 1.0 0.48684211 0.48684211 -0.16229985 1.0 0.50000000 0.50000000 -0.18520540 1.0 0.50000000 0.50000000 -0.18520540 1.0 0.50000000 0.50000000 -0.20019562 1.0 0.50000000 0.50000000 -0.21518584 1.0 0.50000000 0.50000000 -0.23017606 1.0 0.50000000 0.50000000 -0.24516628 1.0 0.50000000 0.50000000 -0.26015650 1.0 0.50000000 0.50000000 -0.27514671 1.0 0.50000000 0.50000000 -0.29013693 1.0 0.50000000 0.50000000 -0.30512715 1.0 0.50000000 0.50000000 -0.32011737 1.0 0.50000000 0.50000000 -0.33510759 1.0 0.50000000 0.50000000 -0.35009781 1.0 0.50000000 0.50000000 -0.36508803 1.0 0.50000000 0.50000000 -0.38007825 1.0 0.50000000 0.50000000 -0.39506847 1.0 0.50000000 0.50000000 -0.41005869 1.0 0.50000000 0.50000000 -0.42504890 1.0 0.50000000 0.50000000 -0.44003912 1.0 0.50000000 0.50000000 -0.45502934 1.0 0.50000000 0.50000000 -0.47001956 1.0 0.50000000 0.50000000 -0.48500978 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01666667 0.01666667 0.48333333 1.0 0.03333333 0.03333333 0.46666667 1.0 0.05000000 0.05000000 0.45000000 1.0 0.06666667 0.06666667 0.43333333 1.0 0.08333333 0.08333333 0.41666667 1.0 0.10000000 0.10000000 0.40000000 1.0 0.11666667 0.11666667 0.38333333 1.0 0.13333333 0.13333333 0.36666667 1.0 0.15000000 0.15000000 0.35000000 1.0 0.16666667 0.16666667 0.33333333 1.0 0.18333333 0.18333333 0.31666667 1.0 0.20000000 0.20000000 0.30000000 1.0 0.21666667 0.21666667 0.28333333 1.0 0.23333333 0.23333333 0.26666667 1.0 0.25000000 0.25000000 0.25000000 1.0