! Pwscf input file created with ciftopw.py ! Compound: SbAsF8 &control calculation = 'bands' prefix = 'SbAsF8' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.4012668103500001 celldm(2) = 0.6760736196319018 celldm(3) = 0.8490797546012271 celldm(4) = 0.0871557427476581 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 20 ntyp = 3 ecutwfc = 50.00000000 ecutrho = 317.00000000 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 As 74.9216 As.rel-pbe-n-rrkjus_psl.1.0.0.UPF Sb 121.7600 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF F 18.9984 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 221 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.02173913 1.0 0.00000000 0.00000000 0.04347826 1.0 0.00000000 0.00000000 0.06521739 1.0 0.00000000 0.00000000 0.08695652 1.0 0.00000000 0.00000000 0.10869565 1.0 0.00000000 0.00000000 0.13043478 1.0 0.00000000 0.00000000 0.15217391 1.0 0.00000000 0.00000000 0.17391304 1.0 0.00000000 0.00000000 0.19565217 1.0 0.00000000 0.00000000 0.21739130 1.0 0.00000000 0.00000000 0.23913043 1.0 0.00000000 0.00000000 0.26086957 1.0 0.00000000 0.00000000 0.28260870 1.0 0.00000000 0.00000000 0.30434783 1.0 0.00000000 0.00000000 0.32608696 1.0 0.00000000 0.00000000 0.34782609 1.0 0.00000000 0.00000000 0.36956522 1.0 0.00000000 0.00000000 0.39130435 1.0 0.00000000 0.00000000 0.41304348 1.0 0.00000000 0.00000000 0.43478261 1.0 0.00000000 0.00000000 0.45652174 1.0 0.00000000 0.00000000 0.47826087 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.01736530 0.50190078 1.0 0.00000000 0.03473059 0.50380157 1.0 0.00000000 0.05209589 0.50570235 1.0 0.00000000 0.06946118 0.50760313 1.0 0.00000000 0.08682648 0.50950392 1.0 0.00000000 0.10419177 0.51140470 1.0 0.00000000 0.12155707 0.51330549 1.0 0.00000000 0.13892236 0.51520627 1.0 0.00000000 0.15628766 0.51710705 1.0 0.00000000 0.17365295 0.51900784 1.0 0.00000000 0.19101825 0.52090862 1.0 0.00000000 0.20838354 0.52280940 1.0 0.00000000 0.22574884 0.52471019 1.0 0.00000000 0.24311414 0.52661097 1.0 0.00000000 0.26047943 0.52851175 1.0 0.00000000 0.27784473 0.53041254 1.0 0.00000000 0.29521002 0.53231332 1.0 0.00000000 0.31257532 0.53421411 1.0 0.00000000 0.32994061 0.53611489 1.0 0.00000000 0.34730591 0.53801567 1.0 0.00000000 0.36467120 0.53991646 1.0 0.00000000 0.38203650 0.54181724 1.0 0.00000000 0.39940179 0.54371802 1.0 0.00000000 0.41676709 0.54561881 1.0 0.00000000 0.43413239 0.54751959 1.0 0.00000000 0.45149768 0.54942037 1.0 0.00000000 0.46886298 0.55132116 1.0 0.00000000 0.46886298 0.55132116 1.0 0.00000000 0.47664723 0.53849087 1.0 0.00000000 0.48443149 0.52566058 1.0 0.00000000 0.49221574 0.51283029 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.02500000 0.50000000 0.50000000 1.0 0.05000000 0.50000000 0.50000000 1.0 0.07500000 0.50000000 0.50000000 1.0 0.10000000 0.50000000 0.50000000 1.0 0.12500000 0.50000000 0.50000000 1.0 0.15000000 0.50000000 0.50000000 1.0 0.17500000 0.50000000 0.50000000 1.0 0.20000000 0.50000000 0.50000000 1.0 0.22500000 0.50000000 0.50000000 1.0 0.25000000 0.50000000 0.50000000 1.0 0.27500000 0.50000000 0.50000000 1.0 0.30000000 0.50000000 0.50000000 1.0 0.32500000 0.50000000 0.50000000 1.0 0.35000000 0.50000000 0.50000000 1.0 0.37500000 0.50000000 0.50000000 1.0 0.40000000 0.50000000 0.50000000 1.0 0.42500000 0.50000000 0.50000000 1.0 0.45000000 0.50000000 0.50000000 1.0 0.47500000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50778426 0.48716971 1.0 0.50000000 0.51556851 0.47433942 1.0 0.50000000 0.52335277 0.46150913 1.0 0.50000000 0.53113702 0.44867884 1.0 0.50000000 0.53113702 0.44867884 1.0 0.50000000 0.52965431 0.42731318 1.0 0.50000000 0.52817159 0.40594752 1.0 0.50000000 0.52668888 0.38458186 1.0 0.50000000 0.52520616 0.36321621 1.0 0.50000000 0.52372345 0.34185055 1.0 0.50000000 0.52224073 0.32048489 1.0 0.50000000 0.52075802 0.29911923 1.0 0.50000000 0.51927530 0.27775357 1.0 0.50000000 0.51779259 0.25638791 1.0 0.50000000 0.51630987 0.23502225 1.0 0.50000000 0.51482715 0.21365659 1.0 0.50000000 0.51334444 0.19229093 1.0 0.50000000 0.51186172 0.17092527 1.0 0.50000000 0.51037901 0.14955961 1.0 0.50000000 0.50889629 0.12819395 1.0 0.50000000 0.50741358 0.10682830 1.0 0.50000000 0.50593086 0.08546264 1.0 0.50000000 0.50444815 0.06409698 1.0 0.50000000 0.50296543 0.04273132 1.0 0.50000000 0.50148272 0.02136566 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.47500000 0.50000000 0.00000000 1.0 0.45000000 0.50000000 0.00000000 1.0 0.42500000 0.50000000 0.00000000 1.0 0.40000000 0.50000000 0.00000000 1.0 0.37500000 0.50000000 0.00000000 1.0 0.35000000 0.50000000 0.00000000 1.0 0.32500000 0.50000000 0.00000000 1.0 0.30000000 0.50000000 0.00000000 1.0 0.27500000 0.50000000 0.00000000 1.0 0.25000000 0.50000000 0.00000000 1.0 0.22500000 0.50000000 0.00000000 1.0 0.20000000 0.50000000 0.00000000 1.0 0.17500000 0.50000000 0.00000000 1.0 0.15000000 0.50000000 0.00000000 1.0 0.12500000 0.50000000 0.00000000 1.0 0.10000000 0.50000000 0.00000000 1.0 0.07500000 0.50000000 0.00000000 1.0 0.05000000 0.50000000 0.00000000 1.0 0.02500000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50148272 0.02136566 1.0 0.00000000 0.50296543 0.04273132 1.0 0.00000000 0.50444815 0.06409698 1.0 0.00000000 0.50593086 0.08546264 1.0 0.00000000 0.50741358 0.10682830 1.0 0.00000000 0.50889629 0.12819395 1.0 0.00000000 0.51037901 0.14955961 1.0 0.00000000 0.51186172 0.17092527 1.0 0.00000000 0.51334444 0.19229093 1.0 0.00000000 0.51482715 0.21365659 1.0 0.00000000 0.51630987 0.23502225 1.0 0.00000000 0.51779259 0.25638791 1.0 0.00000000 0.51927530 0.27775357 1.0 0.00000000 0.52075802 0.29911923 1.0 0.00000000 0.52224073 0.32048489 1.0 0.00000000 0.52372345 0.34185055 1.0 0.00000000 0.52520616 0.36321621 1.0 0.00000000 0.52668888 0.38458186 1.0 0.00000000 0.52817159 0.40594752 1.0 0.00000000 0.52965431 0.42731318 1.0 0.00000000 0.53113702 0.44867884 1.0 0.50000000 0.46886298 0.55132116 1.0 0.50000000 0.45149768 0.54942037 1.0 0.50000000 0.43413239 0.54751959 1.0 0.50000000 0.41676709 0.54561881 1.0 0.50000000 0.39940179 0.54371802 1.0 0.50000000 0.38203650 0.54181724 1.0 0.50000000 0.36467120 0.53991646 1.0 0.50000000 0.34730591 0.53801567 1.0 0.50000000 0.32994061 0.53611489 1.0 0.50000000 0.31257532 0.53421411 1.0 0.50000000 0.29521002 0.53231332 1.0 0.50000000 0.27784473 0.53041254 1.0 0.50000000 0.26047943 0.52851175 1.0 0.50000000 0.24311414 0.52661097 1.0 0.50000000 0.22574884 0.52471019 1.0 0.50000000 0.20838354 0.52280940 1.0 0.50000000 0.19101825 0.52090862 1.0 0.50000000 0.17365295 0.51900784 1.0 0.50000000 0.15628766 0.51710705 1.0 0.50000000 0.13892236 0.51520627 1.0 0.50000000 0.12155707 0.51330549 1.0 0.50000000 0.10419177 0.51140470 1.0 0.50000000 0.08682648 0.50950392 1.0 0.50000000 0.06946118 0.50760313 1.0 0.50000000 0.05209589 0.50570235 1.0 0.50000000 0.03473059 0.50380157 1.0 0.50000000 0.01736530 0.50190078 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.47826087 1.0 0.50000000 0.00000000 0.45652174 1.0 0.50000000 0.00000000 0.43478261 1.0 0.50000000 0.00000000 0.41304348 1.0 0.50000000 0.00000000 0.39130435 1.0 0.50000000 0.00000000 0.36956522 1.0 0.50000000 0.00000000 0.34782609 1.0 0.50000000 0.00000000 0.32608696 1.0 0.50000000 0.00000000 0.30434783 1.0 0.50000000 0.00000000 0.28260870 1.0 0.50000000 0.00000000 0.26086957 1.0 0.50000000 0.00000000 0.23913043 1.0 0.50000000 0.00000000 0.21739130 1.0 0.50000000 0.00000000 0.19565217 1.0 0.50000000 0.00000000 0.17391304 1.0 0.50000000 0.00000000 0.15217391 1.0 0.50000000 0.00000000 0.13043478 1.0 0.50000000 0.00000000 0.10869565 1.0 0.50000000 0.00000000 0.08695652 1.0 0.50000000 0.00000000 0.06521739 1.0 0.50000000 0.00000000 0.04347826 1.0 0.50000000 0.00000000 0.02173913 1.0 0.50000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.02500000 0.00000000 0.50000000 1.0 0.05000000 0.00000000 0.50000000 1.0 0.07500000 0.00000000 0.50000000 1.0 0.10000000 0.00000000 0.50000000 1.0 0.12500000 0.00000000 0.50000000 1.0 0.15000000 0.00000000 0.50000000 1.0 0.17500000 0.00000000 0.50000000 1.0 0.20000000 0.00000000 0.50000000 1.0 0.22500000 0.00000000 0.50000000 1.0 0.25000000 0.00000000 0.50000000 1.0 0.27500000 0.00000000 0.50000000 1.0 0.30000000 0.00000000 0.50000000 1.0 0.32500000 0.00000000 0.50000000 1.0 0.35000000 0.00000000 0.50000000 1.0 0.37500000 0.00000000 0.50000000 1.0 0.40000000 0.00000000 0.50000000 1.0 0.42500000 0.00000000 0.50000000 1.0 0.45000000 0.00000000 0.50000000 1.0 0.47500000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0