! Pwscf input file created with ciftopw.py ! Compound: TiBr4 &control calculation = 'bands' prefix = 'TiBr4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.3981572620099989 celldm(2) = 1.4344146685472496 celldm(3) = 1.4682651622002825 celldm(4) = 0.2073995054549778 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 20 ntyp = 2 ecutwfc = 80.00000000 ecutrho = 320.00000000 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 Br 79.9040 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ti 47.8670 Ti.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 174 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.03125000 1.0 0.00000000 0.00000000 0.06250000 1.0 0.00000000 0.00000000 0.09375000 1.0 0.00000000 0.00000000 0.12500000 1.0 0.00000000 0.00000000 0.15625000 1.0 0.00000000 0.00000000 0.18750000 1.0 0.00000000 0.00000000 0.21875000 1.0 0.00000000 0.00000000 0.25000000 1.0 0.00000000 0.00000000 0.28125000 1.0 0.00000000 0.00000000 0.31250000 1.0 0.00000000 0.00000000 0.34375000 1.0 0.00000000 0.00000000 0.37500000 1.0 0.00000000 0.00000000 0.40625000 1.0 0.00000000 0.00000000 0.43750000 1.0 0.00000000 0.00000000 0.46875000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.03204703 0.50680339 1.0 0.00000000 0.06409406 0.51360678 1.0 0.00000000 0.09614109 0.52041017 1.0 0.00000000 0.12818811 0.52721355 1.0 0.00000000 0.16023514 0.53401694 1.0 0.00000000 0.19228217 0.54082033 1.0 0.00000000 0.22432920 0.54762372 1.0 0.00000000 0.25637623 0.55442711 1.0 0.00000000 0.28842326 0.56123050 1.0 0.00000000 0.32047029 0.56803388 1.0 0.00000000 0.35251732 0.57483727 1.0 0.00000000 0.38456434 0.58164066 1.0 0.00000000 0.41661137 0.58844405 1.0 0.00000000 0.41661137 0.58844405 1.0 0.00000000 0.43328910 0.57075524 1.0 0.00000000 0.44996682 0.55306643 1.0 0.00000000 0.46664455 0.53537762 1.0 0.00000000 0.48332227 0.51768881 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 0.51667773 0.48231119 1.0 0.50000000 0.53335545 0.46462238 1.0 0.50000000 0.55003318 0.44693357 1.0 0.50000000 0.56671090 0.42924476 1.0 0.50000000 0.58338863 0.41155595 1.0 0.50000000 0.58338863 0.41155595 1.0 0.50000000 0.57697412 0.37989780 1.0 0.50000000 0.57055961 0.34823965 1.0 0.50000000 0.56414510 0.31658150 1.0 0.50000000 0.55773059 0.28492335 1.0 0.50000000 0.55131608 0.25326520 1.0 0.50000000 0.54490157 0.22160705 1.0 0.50000000 0.53848706 0.18994890 1.0 0.50000000 0.53207255 0.15829075 1.0 0.50000000 0.52565804 0.12663260 1.0 0.50000000 0.51924353 0.09497445 1.0 0.50000000 0.51282902 0.06331630 1.0 0.50000000 0.50641451 0.03165815 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 0.50641451 0.03165815 1.0 0.00000000 0.51282902 0.06331630 1.0 0.00000000 0.51924353 0.09497445 1.0 0.00000000 0.52565804 0.12663260 1.0 0.00000000 0.53207255 0.15829075 1.0 0.00000000 0.53848706 0.18994890 1.0 0.00000000 0.54490157 0.22160705 1.0 0.00000000 0.55131608 0.25326520 1.0 0.00000000 0.55773059 0.28492335 1.0 0.00000000 0.56414510 0.31658150 1.0 0.00000000 0.57055961 0.34823965 1.0 0.00000000 0.57697412 0.37989780 1.0 0.00000000 0.58338863 0.41155595 1.0 0.50000000 0.41661137 0.58844405 1.0 0.50000000 0.38456434 0.58164066 1.0 0.50000000 0.35251732 0.57483727 1.0 0.50000000 0.32047029 0.56803388 1.0 0.50000000 0.28842326 0.56123050 1.0 0.50000000 0.25637623 0.55442711 1.0 0.50000000 0.22432920 0.54762372 1.0 0.50000000 0.19228217 0.54082033 1.0 0.50000000 0.16023514 0.53401694 1.0 0.50000000 0.12818811 0.52721355 1.0 0.50000000 0.09614109 0.52041017 1.0 0.50000000 0.06409406 0.51360678 1.0 0.50000000 0.03204703 0.50680339 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.46875000 1.0 0.50000000 0.00000000 0.43750000 1.0 0.50000000 0.00000000 0.40625000 1.0 0.50000000 0.00000000 0.37500000 1.0 0.50000000 0.00000000 0.34375000 1.0 0.50000000 0.00000000 0.31250000 1.0 0.50000000 0.00000000 0.28125000 1.0 0.50000000 0.00000000 0.25000000 1.0 0.50000000 0.00000000 0.21875000 1.0 0.50000000 0.00000000 0.18750000 1.0 0.50000000 0.00000000 0.15625000 1.0 0.50000000 0.00000000 0.12500000 1.0 0.50000000 0.00000000 0.09375000 1.0 0.50000000 0.00000000 0.06250000 1.0 0.50000000 0.00000000 0.03125000 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