! Pwscf input file created with ciftopw.py ! Compound: Tl3BSe3 &control calculation = 'bands' prefix = 'Tl3BSe3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 19.0843427629109996 celldm(2) = 0.5492623031983365 celldm(3) = 0.6784830181206061 celldm(4) = 0.1320833884958778 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 14 ntyp = 3 ecutwfc = 45.00000000 ecutrho = 325.00000000 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 Se 78.9600 Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF B 10.8110 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 209 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.02083333 1.0 0.00000000 0.00000000 0.04166667 1.0 0.00000000 0.00000000 0.06250000 1.0 0.00000000 0.00000000 0.08333333 1.0 0.00000000 0.00000000 0.10416667 1.0 0.00000000 0.00000000 0.12500000 1.0 0.00000000 0.00000000 0.14583333 1.0 0.00000000 0.00000000 0.16666667 1.0 0.00000000 0.00000000 0.18750000 1.0 0.00000000 0.00000000 0.20833333 1.0 0.00000000 0.00000000 0.22916667 1.0 0.00000000 0.00000000 0.25000000 1.0 0.00000000 0.00000000 0.27083333 1.0 0.00000000 0.00000000 0.29166667 1.0 0.00000000 0.00000000 0.31250000 1.0 0.00000000 0.00000000 0.33333333 1.0 0.00000000 0.00000000 0.35416667 1.0 0.00000000 0.00000000 0.37500000 1.0 0.00000000 0.00000000 0.39583333 1.0 0.00000000 0.00000000 0.41666667 1.0 0.00000000 0.00000000 0.43750000 1.0 0.00000000 0.00000000 0.45833333 1.0 0.00000000 0.00000000 0.47916667 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.01747942 0.50285190 1.0 0.00000000 0.03495884 0.50570380 1.0 0.00000000 0.05243826 0.50855570 1.0 0.00000000 0.06991768 0.51140760 1.0 0.00000000 0.08739710 0.51425950 1.0 0.00000000 0.10487652 0.51711140 1.0 0.00000000 0.12235594 0.51996330 1.0 0.00000000 0.13983535 0.52281521 1.0 0.00000000 0.15731477 0.52566711 1.0 0.00000000 0.17479419 0.52851901 1.0 0.00000000 0.19227361 0.53137091 1.0 0.00000000 0.20975303 0.53422281 1.0 0.00000000 0.22723245 0.53707471 1.0 0.00000000 0.24471187 0.53992661 1.0 0.00000000 0.26219129 0.54277851 1.0 0.00000000 0.27967071 0.54563041 1.0 0.00000000 0.29715013 0.54848231 1.0 0.00000000 0.31462955 0.55133421 1.0 0.00000000 0.33210897 0.55418611 1.0 0.00000000 0.34958839 0.55703801 1.0 0.00000000 0.36706781 0.55988991 1.0 0.00000000 0.38454723 0.56274181 1.0 0.00000000 0.40202665 0.56559372 1.0 0.00000000 0.41950606 0.56844562 1.0 0.00000000 0.43698548 0.57129752 1.0 0.00000000 0.45446490 0.57414942 1.0 0.00000000 0.45446490 0.57414942 1.0 0.00000000 0.46357192 0.55931953 1.0 0.00000000 0.47267894 0.54448965 1.0 0.00000000 0.48178596 0.52965977 1.0 0.00000000 0.49089298 0.51482988 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.03125000 0.50000000 0.50000000 1.0 0.06250000 0.50000000 0.50000000 1.0 0.09375000 0.50000000 0.50000000 1.0 0.12500000 0.50000000 0.50000000 1.0 0.15625000 0.50000000 0.50000000 1.0 0.18750000 0.50000000 0.50000000 1.0 0.21875000 0.50000000 0.50000000 1.0 0.25000000 0.50000000 0.50000000 1.0 0.28125000 0.50000000 0.50000000 1.0 0.31250000 0.50000000 0.50000000 1.0 0.34375000 0.50000000 0.50000000 1.0 0.37500000 0.50000000 0.50000000 1.0 0.40625000 0.50000000 0.50000000 1.0 0.43750000 0.50000000 0.50000000 1.0 0.46875000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50910702 0.48517012 1.0 0.50000000 0.51821404 0.47034023 1.0 0.50000000 0.52732106 0.45551035 1.0 0.50000000 0.53642808 0.44068047 1.0 0.50000000 0.54553510 0.42585058 1.0 0.50000000 0.54553510 0.42585058 1.0 0.50000000 0.54325834 0.40455805 1.0 0.50000000 0.54098159 0.38326552 1.0 0.50000000 0.53870483 0.36197300 1.0 0.50000000 0.53642808 0.34068047 1.0 0.50000000 0.53415132 0.31938794 1.0 0.50000000 0.53187457 0.29809541 1.0 0.50000000 0.52959781 0.27680288 1.0 0.50000000 0.52732106 0.25551035 1.0 0.50000000 0.52504430 0.23421782 1.0 0.50000000 0.52276755 0.21292529 1.0 0.50000000 0.52049079 0.19163276 1.0 0.50000000 0.51821404 0.17034023 1.0 0.50000000 0.51593728 0.14904770 1.0 0.50000000 0.51366053 0.12775517 1.0 0.50000000 0.51138377 0.10646265 1.0 0.50000000 0.50910702 0.08517012 1.0 0.50000000 0.50683026 0.06387759 1.0 0.50000000 0.50455351 0.04258506 1.0 0.50000000 0.50227675 0.02129253 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.46875000 0.50000000 0.00000000 1.0 0.43750000 0.50000000 0.00000000 1.0 0.40625000 0.50000000 0.00000000 1.0 0.37500000 0.50000000 0.00000000 1.0 0.34375000 0.50000000 0.00000000 1.0 0.31250000 0.50000000 0.00000000 1.0 0.28125000 0.50000000 0.00000000 1.0 0.25000000 0.50000000 0.00000000 1.0 0.21875000 0.50000000 0.00000000 1.0 0.18750000 0.50000000 0.00000000 1.0 0.15625000 0.50000000 0.00000000 1.0 0.12500000 0.50000000 0.00000000 1.0 0.09375000 0.50000000 0.00000000 1.0 0.06250000 0.50000000 0.00000000 1.0 0.03125000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50227675 0.02129253 1.0 0.00000000 0.50455351 0.04258506 1.0 0.00000000 0.50683026 0.06387759 1.0 0.00000000 0.50910702 0.08517012 1.0 0.00000000 0.51138377 0.10646265 1.0 0.00000000 0.51366053 0.12775517 1.0 0.00000000 0.51593728 0.14904770 1.0 0.00000000 0.51821404 0.17034023 1.0 0.00000000 0.52049079 0.19163276 1.0 0.00000000 0.52276755 0.21292529 1.0 0.00000000 0.52504430 0.23421782 1.0 0.00000000 0.52732106 0.25551035 1.0 0.00000000 0.52959781 0.27680288 1.0 0.00000000 0.53187457 0.29809541 1.0 0.00000000 0.53415132 0.31938794 1.0 0.00000000 0.53642808 0.34068047 1.0 0.00000000 0.53870483 0.36197300 1.0 0.00000000 0.54098159 0.38326552 1.0 0.00000000 0.54325834 0.40455805 1.0 0.00000000 0.54553510 0.42585058 1.0 0.50000000 0.45446490 0.57414942 1.0 0.50000000 0.43698548 0.57129752 1.0 0.50000000 0.41950606 0.56844562 1.0 0.50000000 0.40202665 0.56559372 1.0 0.50000000 0.38454723 0.56274181 1.0 0.50000000 0.36706781 0.55988991 1.0 0.50000000 0.34958839 0.55703801 1.0 0.50000000 0.33210897 0.55418611 1.0 0.50000000 0.31462955 0.55133421 1.0 0.50000000 0.29715013 0.54848231 1.0 0.50000000 0.27967071 0.54563041 1.0 0.50000000 0.26219129 0.54277851 1.0 0.50000000 0.24471187 0.53992661 1.0 0.50000000 0.22723245 0.53707471 1.0 0.50000000 0.20975303 0.53422281 1.0 0.50000000 0.19227361 0.53137091 1.0 0.50000000 0.17479419 0.52851901 1.0 0.50000000 0.15731477 0.52566711 1.0 0.50000000 0.13983535 0.52281521 1.0 0.50000000 0.12235594 0.51996330 1.0 0.50000000 0.10487652 0.51711140 1.0 0.50000000 0.08739710 0.51425950 1.0 0.50000000 0.06991768 0.51140760 1.0 0.50000000 0.05243826 0.50855570 1.0 0.50000000 0.03495884 0.50570380 1.0 0.50000000 0.01747942 0.50285190 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.47916667 1.0 0.50000000 0.00000000 0.45833333 1.0 0.50000000 0.00000000 0.43750000 1.0 0.50000000 0.00000000 0.41666667 1.0 0.50000000 0.00000000 0.39583333 1.0 0.50000000 0.00000000 0.37500000 1.0 0.50000000 0.00000000 0.35416667 1.0 0.50000000 0.00000000 0.33333333 1.0 0.50000000 0.00000000 0.31250000 1.0 0.50000000 0.00000000 0.29166667 1.0 0.50000000 0.00000000 0.27083333 1.0 0.50000000 0.00000000 0.25000000 1.0 0.50000000 0.00000000 0.22916667 1.0 0.50000000 0.00000000 0.20833333 1.0 0.50000000 0.00000000 0.18750000 1.0 0.50000000 0.00000000 0.16666667 1.0 0.50000000 0.00000000 0.14583333 1.0 0.50000000 0.00000000 0.12500000 1.0 0.50000000 0.00000000 0.10416667 1.0 0.50000000 0.00000000 0.08333333 1.0 0.50000000 0.00000000 0.06250000 1.0 0.50000000 0.00000000 0.04166667 1.0 0.50000000 0.00000000 0.02083333 1.0 0.50000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.03125000 0.00000000 0.50000000 1.0 0.06250000 0.00000000 0.50000000 1.0 0.09375000 0.00000000 0.50000000 1.0 0.12500000 0.00000000 0.50000000 1.0 0.15625000 0.00000000 0.50000000 1.0 0.18750000 0.00000000 0.50000000 1.0 0.21875000 0.00000000 0.50000000 1.0 0.25000000 0.00000000 0.50000000 1.0 0.28125000 0.00000000 0.50000000 1.0 0.31250000 0.00000000 0.50000000 1.0 0.34375000 0.00000000 0.50000000 1.0 0.37500000 0.00000000 0.50000000 1.0 0.40625000 0.00000000 0.50000000 1.0 0.43750000 0.00000000 0.50000000 1.0 0.46875000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0