! Pwscf input file created with ciftopw.py ! Compound: TlSbF4 &control calculation = 'bands' prefix = 'TlSbF4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.3433552083289992 celldm(2) = 1.0538167398385498 celldm(3) = 1.1815606854553180 celldm(4) = 0.1560896872461608 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 24 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 Tl 204.3833 Tl.rel-pbe-dn-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 200 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.02500000 1.0 0.00000000 0.00000000 0.05000000 1.0 0.00000000 0.00000000 0.07500000 1.0 0.00000000 0.00000000 0.10000000 1.0 0.00000000 0.00000000 0.12500000 1.0 0.00000000 0.00000000 0.15000000 1.0 0.00000000 0.00000000 0.17500000 1.0 0.00000000 0.00000000 0.20000000 1.0 0.00000000 0.00000000 0.22500000 1.0 0.00000000 0.00000000 0.25000000 1.0 0.00000000 0.00000000 0.27500000 1.0 0.00000000 0.00000000 0.30000000 1.0 0.00000000 0.00000000 0.32500000 1.0 0.00000000 0.00000000 0.35000000 1.0 0.00000000 0.00000000 0.37500000 1.0 0.00000000 0.00000000 0.40000000 1.0 0.00000000 0.00000000 0.42500000 1.0 0.00000000 0.00000000 0.45000000 1.0 0.00000000 0.00000000 0.47500000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.02321794 0.50406339 1.0 0.00000000 0.04643588 0.50812679 1.0 0.00000000 0.06965383 0.51219018 1.0 0.00000000 0.09287177 0.51625357 1.0 0.00000000 0.11608971 0.52031697 1.0 0.00000000 0.13930765 0.52438036 1.0 0.00000000 0.16252559 0.52844375 1.0 0.00000000 0.18574353 0.53250715 1.0 0.00000000 0.20896148 0.53657054 1.0 0.00000000 0.23217942 0.54063393 1.0 0.00000000 0.25539736 0.54469733 1.0 0.00000000 0.27861530 0.54876072 1.0 0.00000000 0.30183324 0.55282411 1.0 0.00000000 0.32505119 0.55688751 1.0 0.00000000 0.34826913 0.56095090 1.0 0.00000000 0.37148707 0.56501429 1.0 0.00000000 0.39470501 0.56907769 1.0 0.00000000 0.41792295 0.57314108 1.0 0.00000000 0.44114089 0.57720447 1.0 0.00000000 0.44114089 0.57720447 1.0 0.00000000 0.45291272 0.56176358 1.0 0.00000000 0.46468454 0.54632268 1.0 0.00000000 0.47645636 0.53088179 1.0 0.00000000 0.48822818 0.51544089 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.02173913 0.50000000 0.50000000 1.0 0.04347826 0.50000000 0.50000000 1.0 0.06521739 0.50000000 0.50000000 1.0 0.08695652 0.50000000 0.50000000 1.0 0.10869565 0.50000000 0.50000000 1.0 0.13043478 0.50000000 0.50000000 1.0 0.15217391 0.50000000 0.50000000 1.0 0.17391304 0.50000000 0.50000000 1.0 0.19565217 0.50000000 0.50000000 1.0 0.21739130 0.50000000 0.50000000 1.0 0.23913043 0.50000000 0.50000000 1.0 0.26086957 0.50000000 0.50000000 1.0 0.28260870 0.50000000 0.50000000 1.0 0.30434783 0.50000000 0.50000000 1.0 0.32608696 0.50000000 0.50000000 1.0 0.34782609 0.50000000 0.50000000 1.0 0.36956522 0.50000000 0.50000000 1.0 0.39130435 0.50000000 0.50000000 1.0 0.41304348 0.50000000 0.50000000 1.0 0.43478261 0.50000000 0.50000000 1.0 0.45652174 0.50000000 0.50000000 1.0 0.47826087 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.51177182 0.48455911 1.0 0.50000000 0.52354364 0.46911821 1.0 0.50000000 0.53531546 0.45367732 1.0 0.50000000 0.54708728 0.43823642 1.0 0.50000000 0.55885911 0.42279553 1.0 0.50000000 0.55885911 0.42279553 1.0 0.50000000 0.55518041 0.39637081 1.0 0.50000000 0.55150172 0.36994609 1.0 0.50000000 0.54782302 0.34352136 1.0 0.50000000 0.54414433 0.31709664 1.0 0.50000000 0.54046563 0.29067192 1.0 0.50000000 0.53678694 0.26424720 1.0 0.50000000 0.53310825 0.23782248 1.0 0.50000000 0.52942955 0.21139776 1.0 0.50000000 0.52575086 0.18497304 1.0 0.50000000 0.52207216 0.15854832 1.0 0.50000000 0.51839347 0.13212360 1.0 0.50000000 0.51471478 0.10569888 1.0 0.50000000 0.51103608 0.07927416 1.0 0.50000000 0.50735739 0.05284944 1.0 0.50000000 0.50367869 0.02642472 1.0 0.50000000 0.50000000 -0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.47826087 0.50000000 0.00000000 1.0 0.45652174 0.50000000 0.00000000 1.0 0.43478261 0.50000000 0.00000000 1.0 0.41304348 0.50000000 0.00000000 1.0 0.39130435 0.50000000 0.00000000 1.0 0.36956522 0.50000000 0.00000000 1.0 0.34782609 0.50000000 0.00000000 1.0 0.32608696 0.50000000 0.00000000 1.0 0.30434783 0.50000000 0.00000000 1.0 0.28260870 0.50000000 0.00000000 1.0 0.26086957 0.50000000 0.00000000 1.0 0.23913043 0.50000000 0.00000000 1.0 0.21739130 0.50000000 0.00000000 1.0 0.19565217 0.50000000 0.00000000 1.0 0.17391304 0.50000000 0.00000000 1.0 0.15217391 0.50000000 0.00000000 1.0 0.13043478 0.50000000 0.00000000 1.0 0.10869565 0.50000000 0.00000000 1.0 0.08695652 0.50000000 0.00000000 1.0 0.06521739 0.50000000 0.00000000 1.0 0.04347826 0.50000000 0.00000000 1.0 0.02173913 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50367869 0.02642472 1.0 0.00000000 0.50735739 0.05284944 1.0 0.00000000 0.51103608 0.07927416 1.0 0.00000000 0.51471478 0.10569888 1.0 0.00000000 0.51839347 0.13212360 1.0 0.00000000 0.52207216 0.15854832 1.0 0.00000000 0.52575086 0.18497304 1.0 0.00000000 0.52942955 0.21139776 1.0 0.00000000 0.53310825 0.23782248 1.0 0.00000000 0.53678694 0.26424720 1.0 0.00000000 0.54046563 0.29067192 1.0 0.00000000 0.54414433 0.31709664 1.0 0.00000000 0.54782302 0.34352136 1.0 0.00000000 0.55150172 0.36994609 1.0 0.00000000 0.55518041 0.39637081 1.0 0.00000000 0.55885911 0.42279553 1.0 0.50000000 0.44114089 0.57720447 1.0 0.50000000 0.41792295 0.57314108 1.0 0.50000000 0.39470501 0.56907769 1.0 0.50000000 0.37148707 0.56501429 1.0 0.50000000 0.34826913 0.56095090 1.0 0.50000000 0.32505119 0.55688751 1.0 0.50000000 0.30183324 0.55282411 1.0 0.50000000 0.27861530 0.54876072 1.0 0.50000000 0.25539736 0.54469733 1.0 0.50000000 0.23217942 0.54063393 1.0 0.50000000 0.20896148 0.53657054 1.0 0.50000000 0.18574353 0.53250715 1.0 0.50000000 0.16252559 0.52844375 1.0 0.50000000 0.13930765 0.52438036 1.0 0.50000000 0.11608971 0.52031697 1.0 0.50000000 0.09287177 0.51625357 1.0 0.50000000 0.06965383 0.51219018 1.0 0.50000000 0.04643588 0.50812679 1.0 0.50000000 0.02321794 0.50406339 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.47500000 1.0 0.50000000 0.00000000 0.45000000 1.0 0.50000000 0.00000000 0.42500000 1.0 0.50000000 0.00000000 0.40000000 1.0 0.50000000 0.00000000 0.37500000 1.0 0.50000000 0.00000000 0.35000000 1.0 0.50000000 0.00000000 0.32500000 1.0 0.50000000 0.00000000 0.30000000 1.0 0.50000000 0.00000000 0.27500000 1.0 0.50000000 0.00000000 0.25000000 1.0 0.50000000 0.00000000 0.22500000 1.0 0.50000000 0.00000000 0.20000000 1.0 0.50000000 0.00000000 0.17500000 1.0 0.50000000 0.00000000 0.15000000 1.0 0.50000000 0.00000000 0.12500000 1.0 0.50000000 0.00000000 0.10000000 1.0 0.50000000 0.00000000 0.07500000 1.0 0.50000000 0.00000000 0.05000000 1.0 0.50000000 0.00000000 0.02500000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.02173913 0.00000000 0.50000000 1.0 0.04347826 0.00000000 0.50000000 1.0 0.06521739 0.00000000 0.50000000 1.0 0.08695652 0.00000000 0.50000000 1.0 0.10869565 0.00000000 0.50000000 1.0 0.13043478 0.00000000 0.50000000 1.0 0.15217391 0.00000000 0.50000000 1.0 0.17391304 0.00000000 0.50000000 1.0 0.19565217 0.00000000 0.50000000 1.0 0.21739130 0.00000000 0.50000000 1.0 0.23913043 0.00000000 0.50000000 1.0 0.26086957 0.00000000 0.50000000 1.0 0.28260870 0.00000000 0.50000000 1.0 0.30434783 0.00000000 0.50000000 1.0 0.32608696 0.00000000 0.50000000 1.0 0.34782609 0.00000000 0.50000000 1.0 0.36956522 0.00000000 0.50000000 1.0 0.39130435 0.00000000 0.50000000 1.0 0.41304348 0.00000000 0.50000000 1.0 0.43478261 0.00000000 0.50000000 1.0 0.45652174 0.00000000 0.50000000 1.0 0.47826087 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0