! Pwscf input file created with ciftopw.py ! Compound: TaTeBr9 &control calculation = 'bands' prefix = 'TaTeBr9' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 21.4729564130069974 celldm(2) = 0.5819765906890787 celldm(3) = 0.8812813517556984 celldm(4) = 0.2189948062617257 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 22 ntyp = 3 ecutwfc = 50.00000000 ecutrho = 265.00000000 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 Ta 180.9479 Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Br 79.9040 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF Te 127.6000 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 167 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.02941176 1.0 0.00000000 0.00000000 0.05882353 1.0 0.00000000 0.00000000 0.08823529 1.0 0.00000000 0.00000000 0.11764706 1.0 0.00000000 0.00000000 0.14705882 1.0 0.00000000 0.00000000 0.17647059 1.0 0.00000000 0.00000000 0.20588235 1.0 0.00000000 0.00000000 0.23529412 1.0 0.00000000 0.00000000 0.26470588 1.0 0.00000000 0.00000000 0.29411765 1.0 0.00000000 0.00000000 0.32352941 1.0 0.00000000 0.00000000 0.35294118 1.0 0.00000000 0.00000000 0.38235294 1.0 0.00000000 0.00000000 0.41176471 1.0 0.00000000 0.00000000 0.44117647 1.0 0.00000000 0.00000000 0.47058824 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.02041979 0.50677164 1.0 0.00000000 0.04083958 0.51354329 1.0 0.00000000 0.06125937 0.52031493 1.0 0.00000000 0.08167916 0.52708658 1.0 0.00000000 0.10209894 0.53385822 1.0 0.00000000 0.12251873 0.54062986 1.0 0.00000000 0.14293852 0.54740151 1.0 0.00000000 0.16335831 0.55417315 1.0 0.00000000 0.18377810 0.56094480 1.0 0.00000000 0.20419789 0.56771644 1.0 0.00000000 0.22461768 0.57448809 1.0 0.00000000 0.24503747 0.58125973 1.0 0.00000000 0.26545726 0.58803137 1.0 0.00000000 0.28587704 0.59480302 1.0 0.00000000 0.30629683 0.60157466 1.0 0.00000000 0.32671662 0.60834631 1.0 0.00000000 0.34713641 0.61511795 1.0 0.00000000 0.36755620 0.62188959 1.0 0.00000000 0.38797599 0.62866124 1.0 0.00000000 0.40839578 0.63543288 1.0 0.00000000 0.42881557 0.64220453 1.0 0.00000000 0.44923536 0.64897617 1.0 0.00000000 0.44923536 0.64897617 1.0 0.00000000 0.45769613 0.62414681 1.0 0.00000000 0.46615690 0.59931745 1.0 0.00000000 0.47461768 0.57448809 1.0 0.00000000 0.48307845 0.54965872 1.0 0.00000000 0.49153923 0.52482936 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.03571429 0.50000000 0.50000000 1.0 0.07142857 0.50000000 0.50000000 1.0 0.10714286 0.50000000 0.50000000 1.0 0.14285714 0.50000000 0.50000000 1.0 0.17857143 0.50000000 0.50000000 1.0 0.21428571 0.50000000 0.50000000 1.0 0.25000000 0.50000000 0.50000000 1.0 0.28571429 0.50000000 0.50000000 1.0 0.32142857 0.50000000 0.50000000 1.0 0.35714286 0.50000000 0.50000000 1.0 0.39285714 0.50000000 0.50000000 1.0 0.42857143 0.50000000 0.50000000 1.0 0.46428571 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50846077 0.47517064 1.0 0.50000000 0.51692155 0.45034128 1.0 0.50000000 0.52538232 0.42551191 1.0 0.50000000 0.53384310 0.40068255 1.0 0.50000000 0.54230387 0.37585319 1.0 0.50000000 0.55076464 0.35102383 1.0 0.50000000 0.55076464 0.35102383 1.0 0.50000000 0.54653426 0.32177184 1.0 0.50000000 0.54230387 0.29251986 1.0 0.50000000 0.53807348 0.26326787 1.0 0.50000000 0.53384310 0.23401589 1.0 0.50000000 0.52961271 0.20476390 1.0 0.50000000 0.52538232 0.17551191 1.0 0.50000000 0.52115194 0.14625993 1.0 0.50000000 0.51692155 0.11700794 1.0 0.50000000 0.51269116 0.08775596 1.0 0.50000000 0.50846077 0.05850397 1.0 0.50000000 0.50423039 0.02925199 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.46428571 0.50000000 0.00000000 1.0 0.42857143 0.50000000 0.00000000 1.0 0.39285714 0.50000000 0.00000000 1.0 0.35714286 0.50000000 0.00000000 1.0 0.32142857 0.50000000 0.00000000 1.0 0.28571429 0.50000000 0.00000000 1.0 0.25000000 0.50000000 0.00000000 1.0 0.21428571 0.50000000 0.00000000 1.0 0.17857143 0.50000000 0.00000000 1.0 0.14285714 0.50000000 0.00000000 1.0 0.10714286 0.50000000 0.00000000 1.0 0.07142857 0.50000000 0.00000000 1.0 0.03571429 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50423039 0.02925199 1.0 0.00000000 0.50846077 0.05850397 1.0 0.00000000 0.51269116 0.08775596 1.0 0.00000000 0.51692155 0.11700794 1.0 0.00000000 0.52115194 0.14625993 1.0 0.00000000 0.52538232 0.17551191 1.0 0.00000000 0.52961271 0.20476390 1.0 0.00000000 0.53384310 0.23401589 1.0 0.00000000 0.53807348 0.26326787 1.0 0.00000000 0.54230387 0.29251986 1.0 0.00000000 0.54653426 0.32177184 1.0 0.00000000 0.55076464 0.35102383 1.0 0.50000000 0.44923536 0.64897617 1.0 0.50000000 0.42881557 0.64220453 1.0 0.50000000 0.40839578 0.63543288 1.0 0.50000000 0.38797599 0.62866124 1.0 0.50000000 0.36755620 0.62188959 1.0 0.50000000 0.34713641 0.61511795 1.0 0.50000000 0.32671662 0.60834631 1.0 0.50000000 0.30629683 0.60157466 1.0 0.50000000 0.28587704 0.59480302 1.0 0.50000000 0.26545726 0.58803137 1.0 0.50000000 0.24503747 0.58125973 1.0 0.50000000 0.22461768 0.57448809 1.0 0.50000000 0.20419789 0.56771644 1.0 0.50000000 0.18377810 0.56094480 1.0 0.50000000 0.16335831 0.55417315 1.0 0.50000000 0.14293852 0.54740151 1.0 0.50000000 0.12251873 0.54062986 1.0 0.50000000 0.10209894 0.53385822 1.0 0.50000000 0.08167916 0.52708658 1.0 0.50000000 0.06125937 0.52031493 1.0 0.50000000 0.04083958 0.51354329 1.0 0.50000000 0.02041979 0.50677164 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.47058824 1.0 0.50000000 0.00000000 0.44117647 1.0 0.50000000 0.00000000 0.41176471 1.0 0.50000000 0.00000000 0.38235294 1.0 0.50000000 0.00000000 0.35294118 1.0 0.50000000 0.00000000 0.32352941 1.0 0.50000000 0.00000000 0.29411765 1.0 0.50000000 0.00000000 0.26470588 1.0 0.50000000 0.00000000 0.23529412 1.0 0.50000000 0.00000000 0.20588235 1.0 0.50000000 0.00000000 0.17647059 1.0 0.50000000 0.00000000 0.14705882 1.0 0.50000000 0.00000000 0.11764706 1.0 0.50000000 0.00000000 0.08823529 1.0 0.50000000 0.00000000 0.05882353 1.0 0.50000000 0.00000000 0.02941176 1.0 0.50000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.03571429 0.00000000 0.50000000 1.0 0.07142857 0.00000000 0.50000000 1.0 0.10714286 0.00000000 0.50000000 1.0 0.14285714 0.00000000 0.50000000 1.0 0.17857143 0.00000000 0.50000000 1.0 0.21428571 0.00000000 0.50000000 1.0 0.25000000 0.00000000 0.50000000 1.0 0.28571429 0.00000000 0.50000000 1.0 0.32142857 0.00000000 0.50000000 1.0 0.35714286 0.00000000 0.50000000 1.0 0.39285714 0.00000000 0.50000000 1.0 0.42857143 0.00000000 0.50000000 1.0 0.46428571 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0