! Pwscf input file created with ciftopw.py ! Compound: Hf(GaFe)6 &control calculation = 'bands' prefix = 'HfxGaFex6' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.2821739382587758 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.7051559766565256 celldm(5) = -0.1674113712814781 celldm(6) = -0.1274326520619961 nat = 13 ntyp = 3 ecutwfc = 48.00000000 ecutrho = 266.00000000 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 Hf 178.4900 Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Fe 55.8450 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ga 69.7230 Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 313 0.00000000 0.00000000 0.00000000 1.0 -0.00777851 0.00777851 0.00777851 1.0 -0.01555702 0.01555702 0.01555702 1.0 -0.02333554 0.02333554 0.02333554 1.0 -0.03111405 0.03111405 0.03111405 1.0 -0.03889256 0.03889256 0.03889256 1.0 -0.04667107 0.04667107 0.04667107 1.0 -0.05444958 0.05444958 0.05444958 1.0 -0.06222809 0.06222809 0.06222809 1.0 -0.07000661 0.07000661 0.07000661 1.0 -0.07778512 0.07778512 0.07778512 1.0 -0.08556363 0.08556363 0.08556363 1.0 -0.09334214 0.09334214 0.09334214 1.0 -0.10112065 0.10112065 0.10112065 1.0 -0.10889917 0.10889917 0.10889917 1.0 -0.11667768 0.11667768 0.11667768 1.0 -0.12445619 0.12445619 0.12445619 1.0 -0.13223470 0.13223470 0.13223470 1.0 -0.14001321 0.14001321 0.14001321 1.0 -0.14779172 0.14779172 0.14779172 1.0 -0.15557024 0.15557024 0.15557024 1.0 -0.16334875 0.16334875 0.16334875 1.0 -0.17112726 0.17112726 0.17112726 1.0 -0.17890577 0.17890577 0.17890577 1.0 -0.18668428 0.18668428 0.18668428 1.0 -0.19446280 0.19446280 0.19446280 1.0 -0.20224131 0.20224131 0.20224131 1.0 -0.21001982 0.21001982 0.21001982 1.0 -0.21779833 0.21779833 0.21779833 1.0 -0.22557684 0.22557684 0.22557684 1.0 -0.23335535 0.23335535 0.23335535 1.0 -0.24113387 0.24113387 0.24113387 1.0 -0.24891238 0.24891238 0.24891238 1.0 -0.25669089 0.25669089 0.25669089 1.0 -0.26446940 0.26446940 0.26446940 1.0 -0.27224791 0.27224791 0.27224791 1.0 -0.28002642 0.28002642 0.28002642 1.0 -0.28780494 0.28780494 0.28780494 1.0 -0.29558345 0.29558345 0.29558345 1.0 -0.30336196 0.30336196 0.30336196 1.0 -0.31114047 0.31114047 0.31114047 1.0 -0.31891898 0.31891898 0.31891898 1.0 -0.32669750 0.32669750 0.32669750 1.0 -0.33447601 0.33447601 0.33447601 1.0 -0.33447601 0.33447601 0.33447601 1.0 -0.32302167 0.32302167 0.34593034 1.0 -0.32302167 0.32302167 0.34593034 1.0 -0.30763969 0.30763969 0.35326699 1.0 -0.29225770 0.29225770 0.36060364 1.0 -0.27687572 0.27687572 0.36794029 1.0 -0.26149373 0.26149373 0.37527694 1.0 -0.24611175 0.24611175 0.38261360 1.0 -0.23072977 0.23072977 0.38995025 1.0 -0.21534778 0.21534778 0.39728690 1.0 -0.19996580 0.19996580 0.40462355 1.0 -0.18458381 0.18458381 0.41196020 1.0 -0.16920183 0.16920183 0.41929685 1.0 -0.15381984 0.15381984 0.42663350 1.0 -0.13843786 0.13843786 0.43397015 1.0 -0.12305587 0.12305587 0.44130680 1.0 -0.10767389 0.10767389 0.44864345 1.0 -0.09229191 0.09229191 0.45598010 1.0 -0.07690992 0.07690992 0.46331675 1.0 -0.06152794 0.06152794 0.47065340 1.0 -0.04614595 0.04614595 0.47799005 1.0 -0.03076397 0.03076397 0.48532670 1.0 -0.01538198 0.01538198 0.49266335 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01315789 0.01315789 0.48684211 1.0 0.02631579 0.02631579 0.47368421 1.0 0.03947368 0.03947368 0.46052632 1.0 0.05263158 0.05263158 0.44736842 1.0 0.06578947 0.06578947 0.43421053 1.0 0.07894737 0.07894737 0.42105263 1.0 0.09210526 0.09210526 0.40789474 1.0 0.10526316 0.10526316 0.39473684 1.0 0.11842105 0.11842105 0.38157895 1.0 0.13157895 0.13157895 0.36842105 1.0 0.14473684 0.14473684 0.35526316 1.0 0.15789474 0.15789474 0.34210526 1.0 0.17105263 0.17105263 0.32894737 1.0 0.18421053 0.18421053 0.31578947 1.0 0.19736842 0.19736842 0.30263158 1.0 0.21052632 0.21052632 0.28947368 1.0 0.22368421 0.22368421 0.27631579 1.0 0.23684211 0.23684211 0.26315789 1.0 0.25000000 0.25000000 0.25000000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.23684211 0.26315789 0.23684211 1.0 0.22368421 0.27631579 0.22368421 1.0 0.21052632 0.28947368 0.21052632 1.0 0.19736842 0.30263158 0.19736842 1.0 0.18421053 0.31578947 0.18421053 1.0 0.17105263 0.32894737 0.17105263 1.0 0.15789474 0.34210526 0.15789474 1.0 0.14473684 0.35526316 0.14473684 1.0 0.13157895 0.36842105 0.13157895 1.0 0.11842105 0.38157895 0.11842105 1.0 0.10526316 0.39473684 0.10526316 1.0 0.09210526 0.40789474 0.09210526 1.0 0.07894737 0.42105263 0.07894737 1.0 0.06578947 0.43421053 0.06578947 1.0 0.05263158 0.44736842 0.05263158 1.0 0.03947368 0.46052632 0.03947368 1.0 0.02631579 0.47368421 0.02631579 1.0 0.01315789 0.48684211 0.01315789 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.01520345 0.50752382 -0.01520345 1.0 0.03040691 0.51504764 -0.03040691 1.0 0.04561036 0.52257145 -0.04561036 1.0 0.06081382 0.53009527 -0.06081382 1.0 0.07601727 0.53761909 -0.07601727 1.0 0.09122073 0.54514291 -0.09122073 1.0 0.10642418 0.55266672 -0.10642418 1.0 0.12162764 0.56019054 -0.12162764 1.0 0.13683109 0.56771436 -0.13683109 1.0 0.15203455 0.57523818 -0.15203455 1.0 0.16723800 0.58276200 -0.16723800 1.0 0.18244146 0.59028581 -0.18244146 1.0 0.19764491 0.59780963 -0.19764491 1.0 0.21284837 0.60533345 -0.21284837 1.0 0.22805182 0.61285727 -0.22805182 1.0 0.24325528 0.62038109 -0.24325528 1.0 0.25845873 0.62790490 -0.25845873 1.0 0.27366219 0.63542872 -0.27366219 1.0 0.28886564 0.64295254 -0.28886564 1.0 0.30406910 0.65047636 -0.30406910 1.0 0.31927255 0.65800017 -0.31927255 1.0 0.33447601 0.66552399 -0.33447601 1.0 0.33447601 0.66552399 -0.33447601 1.0 0.34235810 0.65764190 -0.34235810 1.0 0.35024020 0.64975980 -0.35024020 1.0 0.35812229 0.64187771 -0.35812229 1.0 0.36600439 0.63399561 -0.36600439 1.0 0.37388648 0.62611352 -0.37388648 1.0 0.38176858 0.61823142 -0.38176858 1.0 0.38965067 0.61034933 -0.38965067 1.0 0.39753277 0.60246723 -0.39753277 1.0 0.40541486 0.59458514 -0.40541486 1.0 0.41329696 0.58670304 -0.41329696 1.0 0.42117905 0.57882095 -0.42117905 1.0 0.42906115 0.57093885 -0.42906115 1.0 0.43694324 0.56305676 -0.43694324 1.0 0.44482534 0.55517466 -0.44482534 1.0 0.45270743 0.54729257 -0.45270743 1.0 0.46058953 0.53941047 -0.46058953 1.0 0.46847162 0.53152838 -0.46847162 1.0 0.47635372 0.52364628 -0.47635372 1.0 0.48423581 0.51576419 -0.48423581 1.0 0.49211791 0.50788209 -0.49211791 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.48648649 0.48648649 -0.48648649 1.0 0.47297297 0.47297297 -0.47297297 1.0 0.45945946 0.45945946 -0.45945946 1.0 0.44594595 0.44594595 -0.44594595 1.0 0.43243243 0.43243243 -0.43243243 1.0 0.41891892 0.41891892 -0.41891892 1.0 0.40540541 0.40540541 -0.40540541 1.0 0.39189189 0.39189189 -0.39189189 1.0 0.37837838 0.37837838 -0.37837838 1.0 0.36486486 0.36486486 -0.36486486 1.0 0.35135135 0.35135135 -0.35135135 1.0 0.33783784 0.33783784 -0.33783784 1.0 0.32432432 0.32432432 -0.32432432 1.0 0.31081081 0.31081081 -0.31081081 1.0 0.29729730 0.29729730 -0.29729730 1.0 0.28378378 0.28378378 -0.28378378 1.0 0.27027027 0.27027027 -0.27027027 1.0 0.25675676 0.25675676 -0.25675676 1.0 0.24324324 0.24324324 -0.24324324 1.0 0.22972973 0.22972973 -0.22972973 1.0 0.21621622 0.21621622 -0.21621622 1.0 0.20270270 0.20270270 -0.20270270 1.0 0.18918919 0.18918919 -0.18918919 1.0 0.17567568 0.17567568 -0.17567568 1.0 0.16216216 0.16216216 -0.16216216 1.0 0.14864865 0.14864865 -0.14864865 1.0 0.13513514 0.13513514 -0.13513514 1.0 0.12162162 0.12162162 -0.12162162 1.0 0.10810811 0.10810811 -0.10810811 1.0 0.09459459 0.09459459 -0.09459459 1.0 0.08108108 0.08108108 -0.08108108 1.0 0.06756757 0.06756757 -0.06756757 1.0 0.05405405 0.05405405 -0.05405405 1.0 0.04054054 0.04054054 -0.04054054 1.0 0.02702703 0.02702703 -0.02702703 1.0 0.01351351 0.01351351 -0.01351351 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01320394 -0.01320394 0.01320394 1.0 0.02640787 -0.02640787 0.02640787 1.0 0.03961181 -0.03961181 0.03961181 1.0 0.05281575 -0.05281575 0.05281575 1.0 0.06601968 -0.06601968 0.06601968 1.0 0.07922362 -0.07922362 0.07922362 1.0 0.09242756 -0.09242756 0.09242756 1.0 0.10563149 -0.10563149 0.10563149 1.0 0.11883543 -0.11883543 0.11883543 1.0 0.13203937 -0.13203937 0.13203937 1.0 0.14524331 -0.14524331 0.14524331 1.0 0.15844724 -0.15844724 0.15844724 1.0 0.17165118 -0.17165118 0.17165118 1.0 0.18485512 -0.18485512 0.18485512 1.0 0.19805905 -0.19805905 0.19805905 1.0 0.21126299 -0.21126299 0.21126299 1.0 0.22446693 -0.22446693 0.22446693 1.0 0.23767086 -0.23767086 0.23767086 1.0 0.25087480 -0.25087480 0.25087480 1.0 0.26407874 -0.26407874 0.26407874 1.0 0.27728267 -0.27728267 0.27728267 1.0 0.29048661 -0.29048661 0.29048661 1.0 0.30369055 -0.30369055 0.30369055 1.0 0.31689448 -0.31689448 0.31689448 1.0 0.33009842 -0.33009842 0.33009842 1.0 0.34330236 -0.34330236 0.34330236 1.0 0.35650630 -0.35650630 0.35650630 1.0 0.36971023 -0.36971023 0.36971023 1.0 0.38291417 -0.38291417 0.38291417 1.0 0.39611811 -0.39611811 0.39611811 1.0 0.40932204 -0.40932204 0.40932204 1.0 0.42252598 -0.42252598 0.42252598 1.0 0.43572992 -0.43572992 0.43572992 1.0 0.44893385 -0.44893385 0.44893385 1.0 0.46213779 -0.46213779 0.46213779 1.0 0.47534173 -0.47534173 0.47534173 1.0 0.48854566 -0.48854566 0.48854566 1.0 0.48854566 -0.48854566 0.48854566 1.0 0.48898622 -0.46975545 0.46975545 1.0 0.48942677 -0.45096523 0.45096523 1.0 0.48986732 -0.43217501 0.43217501 1.0 0.49030787 -0.41338479 0.41338479 1.0 0.49074842 -0.39459457 0.39459457 1.0 0.49118897 -0.37580436 0.37580436 1.0 0.49162952 -0.35701414 0.35701414 1.0 0.49207007 -0.33822392 0.33822392 1.0 0.49251063 -0.31943370 0.31943370 1.0 0.49295118 -0.30064349 0.30064349 1.0 0.49339173 -0.28185327 0.28185327 1.0 0.49383228 -0.26306305 0.26306305 1.0 0.49427283 -0.24427283 0.24427283 1.0 0.49471338 -0.22548261 0.22548261 1.0 0.49515393 -0.20669240 0.20669240 1.0 0.49559449 -0.18790218 0.18790218 1.0 0.49603504 -0.16911196 0.16911196 1.0 0.49647559 -0.15032174 0.15032174 1.0 0.49691614 -0.13153152 0.13153152 1.0 0.49735669 -0.11274131 0.11274131 1.0 0.49779724 -0.09395109 0.09395109 1.0 0.49823779 -0.07516087 0.07516087 1.0 0.49867835 -0.05637065 0.05637065 1.0 0.49911890 -0.03758044 0.03758044 1.0 0.49955945 -0.01879022 0.01879022 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.49218750 0.00781250 0.00781250 1.0 0.48437500 0.01562500 0.01562500 1.0 0.47656250 0.02343750 0.02343750 1.0 0.46875000 0.03125000 0.03125000 1.0 0.46093750 0.03906250 0.03906250 1.0 0.45312500 0.04687500 0.04687500 1.0 0.44531250 0.05468750 0.05468750 1.0 0.43750000 0.06250000 0.06250000 1.0 0.42968750 0.07031250 0.07031250 1.0 0.42187500 0.07812500 0.07812500 1.0 0.41406250 0.08593750 0.08593750 1.0 0.40625000 0.09375000 0.09375000 1.0 0.39843750 0.10156250 0.10156250 1.0 0.39062500 0.10937500 0.10937500 1.0 0.38281250 0.11718750 0.11718750 1.0 0.37500000 0.12500000 0.12500000 1.0 0.36718750 0.13281250 0.13281250 1.0 0.35937500 0.14062500 0.14062500 1.0 0.35156250 0.14843750 0.14843750 1.0 0.34375000 0.15625000 0.15625000 1.0 0.33593750 0.16406250 0.16406250 1.0 0.32812500 0.17187500 0.17187500 1.0 0.32031250 0.17968750 0.17968750 1.0 0.31250000 0.18750000 0.18750000 1.0 0.30468750 0.19531250 0.19531250 1.0 0.29687500 0.20312500 0.20312500 1.0 0.28906250 0.21093750 0.21093750 1.0 0.28125000 0.21875000 0.21875000 1.0 0.27343750 0.22656250 0.22656250 1.0 0.26562500 0.23437500 0.23437500 1.0 0.25781250 0.24218750 0.24218750 1.0 0.25000000 0.25000000 0.25000000 1.0 0.32302167 -0.32302167 0.65406966 1.0 0.33090377 -0.33090377 0.64618756 1.0 0.33878586 -0.33878586 0.63830547 1.0 0.34666796 -0.34666796 0.63042337 1.0 0.35455005 -0.35455005 0.62254128 1.0 0.36243215 -0.36243215 0.61465918 1.0 0.37031424 -0.37031424 0.60677709 1.0 0.37819634 -0.37819634 0.59889499 1.0 0.38607843 -0.38607843 0.59101290 1.0 0.39396053 -0.39396053 0.58313080 1.0 0.40184262 -0.40184262 0.57524871 1.0 0.40972471 -0.40972471 0.56736661 1.0 0.41760681 -0.41760681 0.55948452 1.0 0.42548890 -0.42548890 0.55160242 1.0 0.43337100 -0.43337100 0.54372033 1.0 0.44125309 -0.44125309 0.53583823 1.0 0.44913519 -0.44913519 0.52795614 1.0 0.45701728 -0.45701728 0.52007404 1.0 0.46489938 -0.46489938 0.51219195 1.0 0.47278147 -0.47278147 0.50430985 1.0 0.48066357 -0.48066357 0.49642776 1.0 0.48854566 -0.48854566 0.48854566 1.0 0.51145434 0.48854566 -0.48854566 1.0 0.50000000 0.50000000 -0.50000000 1.0