! Pwscf input file created with ciftopw.py ! Compound: TlInS2 &control calculation = 'bands' prefix = 'TlInS2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.5715503860819187 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.2550930026572189 celldm(5) = -0.2550930026572189 celldm(6) = -0.4898139946855622 nat = 8 ntyp = 3 ecutwfc = 45.00000000 ecutrho = 217.00000000 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 S 32.0650 S.rel-pbe-n-rrkjus_psl.1.0.0.UPF Tl 204.3833 Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF In 114.8180 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 254 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.01785714 1.0 0.00000000 0.00000000 0.03571429 1.0 0.00000000 0.00000000 0.05357143 1.0 0.00000000 0.00000000 0.07142857 1.0 0.00000000 0.00000000 0.08928571 1.0 0.00000000 0.00000000 0.10714286 1.0 0.00000000 0.00000000 0.12500000 1.0 0.00000000 0.00000000 0.14285714 1.0 0.00000000 -0.00000000 0.16071429 1.0 0.00000000 0.00000000 0.17857143 1.0 -0.00000000 0.00000000 0.19642857 1.0 0.00000000 0.00000000 0.21428571 1.0 0.00000000 -0.00000000 0.23214286 1.0 0.00000000 0.00000000 0.25000000 1.0 -0.00000000 0.00000000 0.26785714 1.0 0.00000000 0.00000000 0.28571429 1.0 0.00000000 0.00000000 0.30357143 1.0 0.00000000 -0.00000000 0.32142857 1.0 0.00000000 -0.00000000 0.33928571 1.0 0.00000000 0.00000000 0.35714286 1.0 0.00000000 0.00000000 0.37500000 1.0 -0.00000000 0.00000000 0.39285714 1.0 0.00000000 0.00000000 0.41071429 1.0 0.00000000 0.00000000 0.42857143 1.0 0.00000000 0.00000000 0.44642857 1.0 0.00000000 -0.00000000 0.46428571 1.0 0.00000000 0.00000000 0.48214286 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 -0.01785714 0.01785714 0.50000000 1.0 -0.03571429 0.03571429 0.50000000 1.0 -0.05357143 0.05357143 0.50000000 1.0 -0.07142857 0.07142857 0.50000000 1.0 -0.08928571 0.08928571 0.50000000 1.0 -0.10714286 0.10714286 0.50000000 1.0 -0.12500000 0.12500000 0.50000000 1.0 -0.14285714 0.14285714 0.50000000 1.0 -0.16071429 0.16071429 0.50000000 1.0 -0.17857143 0.17857143 0.50000000 1.0 -0.19642857 0.19642857 0.50000000 1.0 -0.21428571 0.21428571 0.50000000 1.0 -0.23214286 0.23214286 0.50000000 1.0 -0.25000000 0.25000000 0.50000000 1.0 -0.26785714 0.26785714 0.50000000 1.0 -0.28571429 0.28571429 0.50000000 1.0 -0.30357143 0.30357143 0.50000000 1.0 -0.32142857 0.32142857 0.50000000 1.0 -0.33928571 0.33928571 0.50000000 1.0 -0.35714286 0.35714286 0.50000000 1.0 -0.37500000 0.37500000 0.50000000 1.0 -0.39285714 0.39285714 0.50000000 1.0 -0.41071429 0.41071429 0.50000000 1.0 -0.42857143 0.42857143 0.50000000 1.0 -0.44642857 0.44642857 0.50000000 1.0 -0.46428571 0.46428571 0.50000000 1.0 -0.48214286 0.48214286 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.48717949 0.48717949 0.48717949 1.0 -0.47435897 0.47435897 0.47435897 1.0 -0.46153846 0.46153846 0.46153846 1.0 -0.44871795 0.44871795 0.44871795 1.0 -0.43589744 0.43589744 0.43589744 1.0 -0.42307692 0.42307692 0.42307692 1.0 -0.41025641 0.41025641 0.41025641 1.0 -0.39743590 0.39743590 0.39743590 1.0 -0.38461538 0.38461538 0.38461538 1.0 -0.37179487 0.37179487 0.37179487 1.0 -0.35897436 0.35897436 0.35897436 1.0 -0.34615385 0.34615385 0.34615385 1.0 -0.33333333 0.33333333 0.33333333 1.0 -0.32051282 0.32051282 0.32051282 1.0 -0.30769231 0.30769231 0.30769231 1.0 -0.29487179 0.29487179 0.29487179 1.0 -0.28205128 0.28205128 0.28205128 1.0 -0.26923077 0.26923077 0.26923077 1.0 -0.25641026 0.25641026 0.25641026 1.0 -0.24358974 0.24358974 0.24358974 1.0 -0.23076923 0.23076923 0.23076923 1.0 -0.21794872 0.21794872 0.21794872 1.0 -0.20512821 0.20512821 0.20512821 1.0 -0.19230769 0.19230769 0.19230769 1.0 -0.17948718 0.17948718 0.17948718 1.0 -0.16666667 0.16666667 0.16666667 1.0 -0.15384615 0.15384615 0.15384615 1.0 -0.14102564 0.14102564 0.14102564 1.0 -0.12820513 0.12820513 0.12820513 1.0 -0.11538462 0.11538462 0.11538462 1.0 -0.10256410 0.10256410 0.10256410 1.0 -0.08974359 0.08974359 0.08974359 1.0 -0.07692308 0.07692308 0.07692308 1.0 -0.06410256 0.06410256 0.06410256 1.0 -0.05128205 0.05128205 0.05128205 1.0 -0.03846154 0.03846154 0.03846154 1.0 -0.02564103 0.02564103 0.02564103 1.0 -0.01282051 0.01282051 0.01282051 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01053062 0.01053062 -0.01053062 1.0 0.02106124 0.02106124 -0.02106124 1.0 0.03159185 0.03159185 -0.03159185 1.0 0.04212247 0.04212247 -0.04212247 1.0 0.05265309 0.05265309 -0.05265309 1.0 0.06318371 0.06318371 -0.06318371 1.0 0.07371433 0.07371433 -0.07371433 1.0 0.08424495 0.08424495 -0.08424495 1.0 0.09477556 0.09477556 -0.09477556 1.0 0.10530618 0.10530618 -0.10530618 1.0 0.11583680 0.11583680 -0.11583680 1.0 0.12636742 0.12636742 -0.12636742 1.0 0.13689804 0.13689804 -0.13689804 1.0 0.14742866 0.14742866 -0.14742866 1.0 0.15795927 0.15795927 -0.15795927 1.0 0.16848989 0.16848989 -0.16848989 1.0 0.17902051 0.17902051 -0.17902051 1.0 0.18955113 0.18955113 -0.18955113 1.0 0.20008175 0.20008175 -0.20008175 1.0 0.21061237 0.21061237 -0.21061237 1.0 0.22114298 0.22114298 -0.22114298 1.0 0.23167360 0.23167360 -0.23167360 1.0 0.24220422 0.24220422 -0.24220422 1.0 0.25273484 0.25273484 -0.25273484 1.0 0.26326546 0.26326546 -0.26326546 1.0 0.27379608 0.27379608 -0.27379608 1.0 0.28432669 0.28432669 -0.28432669 1.0 0.29485731 0.29485731 -0.29485731 1.0 0.30538793 0.30538793 -0.30538793 1.0 0.31591855 0.31591855 -0.31591855 1.0 0.32644917 0.32644917 -0.32644917 1.0 0.33697979 0.33697979 -0.33697979 1.0 0.34751040 0.34751040 -0.34751040 1.0 0.35804102 0.35804102 -0.35804102 1.0 0.36857164 0.36857164 -0.36857164 1.0 0.37910226 0.37910226 -0.37910226 1.0 0.38963288 0.38963288 -0.38963288 1.0 0.40016350 0.40016350 -0.40016350 1.0 0.41069411 0.41069411 -0.41069411 1.0 0.42122473 0.42122473 -0.42122473 1.0 0.42122473 0.42122473 -0.42122473 1.0 0.41587396 0.41587396 -0.40024896 1.0 0.41052319 0.41052319 -0.37927319 1.0 0.40517241 0.40517241 -0.35829741 1.0 0.39982164 0.39982164 -0.33732164 1.0 0.39447087 0.39447087 -0.31634587 1.0 0.38912010 0.38912010 -0.29537010 1.0 0.38376932 0.38376932 -0.27439432 1.0 0.37841855 0.37841855 -0.25341855 1.0 0.37306778 0.37306778 -0.23244278 1.0 0.36771700 0.36771700 -0.21146700 1.0 0.36236623 0.36236623 -0.19049123 1.0 0.35701546 0.35701546 -0.16951546 1.0 0.35166468 0.35166468 -0.14853968 1.0 0.34631391 0.34631391 -0.12756391 1.0 0.34096314 0.34096314 -0.10658814 1.0 0.33561237 0.33561237 -0.08561237 1.0 0.33026159 0.33026159 -0.06463659 1.0 0.32491082 0.32491082 -0.04366082 1.0 0.31956005 0.31956005 -0.02268505 1.0 0.31420927 0.31420927 -0.00170927 1.0 0.30885850 0.30885850 0.01926650 1.0 0.30350773 0.30350773 0.04024227 1.0 0.29815696 0.29815696 0.06121804 1.0 0.29280618 0.29280618 0.08219382 1.0 0.28745541 0.28745541 0.10316959 1.0 0.28210464 0.28210464 0.12414536 1.0 0.27675386 0.27675386 0.14512114 1.0 0.27140309 0.27140309 0.16609691 1.0 0.26605232 0.26605232 0.18707268 1.0 0.26070155 0.26070155 0.20804845 1.0 0.25535077 0.25535077 0.22902423 1.0 0.25000000 0.25000000 0.25000000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.23750000 0.26250000 0.23750000 1.0 0.22500000 0.27500000 0.22500000 1.0 0.21250000 0.28750000 0.21250000 1.0 0.20000000 0.30000000 0.20000000 1.0 0.18750000 0.31250000 0.18750000 1.0 0.17500000 0.32500000 0.17500000 1.0 0.16250000 0.33750000 0.16250000 1.0 0.15000000 0.35000000 0.15000000 1.0 0.13750000 0.36250000 0.13750000 1.0 0.12500000 0.37500000 0.12500000 1.0 0.11250000 0.38750000 0.11250000 1.0 0.10000000 0.40000000 0.10000000 1.0 0.08750000 0.41250000 0.08750000 1.0 0.07500000 0.42500000 0.07500000 1.0 0.06250000 0.43750000 0.06250000 1.0 0.05000000 0.45000000 0.05000000 1.0 0.03750000 0.46250000 0.03750000 1.0 0.02500000 0.47500000 0.02500000 1.0 0.01250000 0.48750000 0.01250000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 -0.01620095 0.50302982 0.01620095 1.0 -0.03240190 0.50605964 0.03240190 1.0 -0.04860285 0.50908945 0.04860285 1.0 -0.06480380 0.51211927 0.06480380 1.0 -0.08100476 0.51514909 0.08100476 1.0 -0.09720571 0.51817891 0.09720571 1.0 -0.11340666 0.52120873 0.11340666 1.0 -0.12960761 0.52423854 0.12960761 1.0 -0.14580856 0.52726836 0.14580856 1.0 -0.16200951 0.53029818 0.16200951 1.0 -0.17821046 0.53332800 0.17821046 1.0 -0.19441141 0.53635782 0.19441141 1.0 -0.21061237 0.53938763 0.21061237 1.0 -0.22681332 0.54241745 0.22681332 1.0 -0.24301427 0.54544727 0.24301427 1.0 -0.25921522 0.54847709 0.25921522 1.0 -0.27541617 0.55150691 0.27541617 1.0 -0.29161712 0.55453672 0.29161712 1.0 -0.30781807 0.55756654 0.30781807 1.0 -0.32401902 0.56059636 0.32401902 1.0 -0.34021998 0.56362618 0.34021998 1.0 -0.35642093 0.56665600 0.35642093 1.0 -0.37262188 0.56968581 0.37262188 1.0 -0.38882283 0.57271563 0.38882283 1.0 -0.40502378 0.57574545 0.40502378 1.0 -0.42122473 0.57877527 0.42122473 1.0 -0.42122473 0.57877527 0.42122473 1.0 -0.43107164 0.56892836 0.43107164 1.0 -0.44091855 0.55908145 0.44091855 1.0 -0.45076546 0.54923454 0.45076546 1.0 -0.46061237 0.53938763 0.46061237 1.0 -0.47045927 0.52954073 0.47045927 1.0 -0.48030618 0.51969382 0.48030618 1.0 -0.49015309 0.50984691 0.49015309 1.0 -0.50000000 0.50000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01041667 0.01041667 0.48958333 1.0 0.02083333 0.02083333 0.47916667 1.0 0.03125000 0.03125000 0.46875000 1.0 0.04166667 0.04166667 0.45833333 1.0 0.05208333 0.05208333 0.44791667 1.0 0.06250000 0.06250000 0.43750000 1.0 0.07291667 0.07291667 0.42708333 1.0 0.08333333 0.08333333 0.41666667 1.0 0.09375000 0.09375000 0.40625000 1.0 0.10416667 0.10416667 0.39583333 1.0 0.11458333 0.11458333 0.38541667 1.0 0.12500000 0.12500000 0.37500000 1.0 0.13541667 0.13541667 0.36458333 1.0 0.14583333 0.14583333 0.35416667 1.0 0.15625000 0.15625000 0.34375000 1.0 0.16666667 0.16666667 0.33333333 1.0 0.17708333 0.17708333 0.32291667 1.0 0.18750000 0.18750000 0.31250000 1.0 0.19791667 0.19791667 0.30208333 1.0 0.20833333 0.20833333 0.29166667 1.0 0.21875000 0.21875000 0.28125000 1.0 0.22916667 0.22916667 0.27083333 1.0 0.23958333 0.23958333 0.26041667 1.0 0.25000000 0.25000000 0.25000000 1.0