! Pwscf input file created with ciftopw.py ! Compound: Cs3TlF6 &control calculation = 'bands' prefix = 'Cs3TlF6' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.8563115886738260 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.5019482785255091 celldm(5) = -0.5019482785255091 celldm(6) = 0.0038965570510182 nat = 10 ntyp = 3 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 Tl 204.3833 Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF F 18.9984 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 254 0.00000000 0.00000000 0.00000000 1.0 -0.00000000 0.00000000 0.01515152 1.0 -0.00000000 0.00000000 0.03030303 1.0 -0.00000000 0.00000000 0.04545455 1.0 -0.00000000 0.00000000 0.06060606 1.0 -0.00000000 0.00000000 0.07575758 1.0 -0.00000000 0.00000000 0.09090909 1.0 -0.00000000 0.00000000 0.10606061 1.0 -0.00000000 0.00000000 0.12121212 1.0 -0.00000000 0.00000000 0.13636364 1.0 -0.00000000 0.00000000 0.15151515 1.0 -0.00000000 0.00000000 0.16666667 1.0 -0.00000000 0.00000000 0.18181818 1.0 -0.00000000 0.00000000 0.19696970 1.0 -0.00000000 0.00000000 0.21212121 1.0 -0.00000000 0.00000000 0.22727273 1.0 -0.00000000 0.00000000 0.24242424 1.0 -0.00000000 0.00000000 0.25757576 1.0 -0.00000000 0.00000000 0.27272727 1.0 -0.00000000 0.00000000 0.28787879 1.0 -0.00000000 0.00000000 0.30303030 1.0 -0.00000000 0.00000000 0.31818182 1.0 -0.00000000 0.00000000 0.33333333 1.0 -0.00000000 0.00000000 0.34848485 1.0 -0.00000000 0.00000000 0.36363636 1.0 -0.00000000 0.00000000 0.37878788 1.0 -0.00000000 0.00000000 0.39393939 1.0 -0.00000000 0.00000000 0.40909091 1.0 -0.00000000 0.00000000 0.42424242 1.0 -0.00000000 0.00000000 0.43939394 1.0 -0.00000000 0.00000000 0.45454545 1.0 -0.00000000 0.00000000 0.46969697 1.0 -0.00000000 0.00000000 0.48484848 1.0 -0.00000000 0.00000000 0.50000000 1.0 -0.00000000 0.00000000 0.50000000 1.0 -0.01459172 0.01459172 0.50000000 1.0 -0.02918345 0.02918345 0.50000000 1.0 -0.04377517 0.04377517 0.50000000 1.0 -0.05836689 0.05836689 0.50000000 1.0 -0.07295861 0.07295861 0.50000000 1.0 -0.08755034 0.08755034 0.50000000 1.0 -0.10214206 0.10214206 0.50000000 1.0 -0.11673378 0.11673378 0.50000000 1.0 -0.13132550 0.13132550 0.50000000 1.0 -0.14591723 0.14591723 0.50000000 1.0 -0.16050895 0.16050895 0.50000000 1.0 -0.17510067 0.17510067 0.50000000 1.0 -0.18969239 0.18969239 0.50000000 1.0 -0.20428412 0.20428412 0.50000000 1.0 -0.21887584 0.21887584 0.50000000 1.0 -0.23346756 0.23346756 0.50000000 1.0 -0.24805928 0.24805928 0.50000000 1.0 -0.24805928 0.24805928 0.50000000 1.0 -0.25855681 0.25855681 0.48950247 1.0 -0.26905434 0.26905434 0.47900494 1.0 -0.27955187 0.27955187 0.46850741 1.0 -0.29004940 0.29004940 0.45800988 1.0 -0.30054693 0.30054693 0.44751235 1.0 -0.31104446 0.31104446 0.43701482 1.0 -0.32154199 0.32154199 0.42651729 1.0 -0.33203952 0.33203952 0.41601976 1.0 -0.34253705 0.34253705 0.40552223 1.0 -0.35303458 0.35303458 0.39502470 1.0 -0.36353211 0.36353211 0.38452717 1.0 -0.37402964 0.37402964 0.37402964 1.0 -0.37402964 0.37402964 0.37402964 1.0 -0.36334308 0.36334308 0.36334308 1.0 -0.35265652 0.35265652 0.35265652 1.0 -0.34196996 0.34196996 0.34196996 1.0 -0.33128340 0.33128340 0.33128340 1.0 -0.32059684 0.32059684 0.32059684 1.0 -0.30991027 0.30991027 0.30991027 1.0 -0.29922371 0.29922371 0.29922371 1.0 -0.28853715 0.28853715 0.28853715 1.0 -0.27785059 0.27785059 0.27785059 1.0 -0.26716403 0.26716403 0.26716403 1.0 -0.25647747 0.25647747 0.25647747 1.0 -0.24579091 0.24579091 0.24579091 1.0 -0.23510435 0.23510435 0.23510435 1.0 -0.22441779 0.22441779 0.22441779 1.0 -0.21373122 0.21373122 0.21373122 1.0 -0.20304466 0.20304466 0.20304466 1.0 -0.19235810 0.19235810 0.19235810 1.0 -0.18167154 0.18167154 0.18167154 1.0 -0.17098498 0.17098498 0.17098498 1.0 -0.16029842 0.16029842 0.16029842 1.0 -0.14961186 0.14961186 0.14961186 1.0 -0.13892530 0.13892530 0.13892530 1.0 -0.12823873 0.12823873 0.12823873 1.0 -0.11755217 0.11755217 0.11755217 1.0 -0.10686561 0.10686561 0.10686561 1.0 -0.09617905 0.09617905 0.09617905 1.0 -0.08549249 0.08549249 0.08549249 1.0 -0.07480593 0.07480593 0.07480593 1.0 -0.06411937 0.06411937 0.06411937 1.0 -0.05343281 0.05343281 0.05343281 1.0 -0.04274624 0.04274624 0.04274624 1.0 -0.03205968 0.03205968 0.03205968 1.0 -0.02137312 0.02137312 0.02137312 1.0 -0.01068656 0.01068656 0.01068656 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01515152 0.01515152 -0.01515152 1.0 0.03030303 0.03030303 -0.03030303 1.0 0.04545455 0.04545455 -0.04545455 1.0 0.06060606 0.06060606 -0.06060606 1.0 0.07575758 0.07575758 -0.07575758 1.0 0.09090909 0.09090909 -0.09090909 1.0 0.10606061 0.10606061 -0.10606061 1.0 0.12121212 0.12121212 -0.12121212 1.0 0.13636364 0.13636364 -0.13636364 1.0 0.15151515 0.15151515 -0.15151515 1.0 0.16666667 0.16666667 -0.16666667 1.0 0.18181818 0.18181818 -0.18181818 1.0 0.19696970 0.19696970 -0.19696970 1.0 0.21212121 0.21212121 -0.21212121 1.0 0.22727273 0.22727273 -0.22727273 1.0 0.24242424 0.24242424 -0.24242424 1.0 0.25757576 0.25757576 -0.25757576 1.0 0.27272727 0.27272727 -0.27272727 1.0 0.28787879 0.28787879 -0.28787879 1.0 0.30303030 0.30303030 -0.30303030 1.0 0.31818182 0.31818182 -0.31818182 1.0 0.33333333 0.33333333 -0.33333333 1.0 0.34848485 0.34848485 -0.34848485 1.0 0.36363636 0.36363636 -0.36363636 1.0 0.37878788 0.37878788 -0.37878788 1.0 0.39393939 0.39393939 -0.39393939 1.0 0.40909091 0.40909091 -0.40909091 1.0 0.42424242 0.42424242 -0.42424242 1.0 0.43939394 0.43939394 -0.43939394 1.0 0.45454545 0.45454545 -0.45454545 1.0 0.46969697 0.46969697 -0.46969697 1.0 0.48484848 0.48484848 -0.48484848 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.48950247 0.51049753 -0.48950247 1.0 0.47900494 0.52099506 -0.47900494 1.0 0.46850741 0.53149259 -0.46850741 1.0 0.45800988 0.54199012 -0.45800988 1.0 0.44751235 0.55248765 -0.44751235 1.0 0.43701482 0.56298518 -0.43701482 1.0 0.42651729 0.57348271 -0.42651729 1.0 0.41601976 0.58398024 -0.41601976 1.0 0.40552223 0.59447777 -0.40552223 1.0 0.39502470 0.60497530 -0.39502470 1.0 0.38452717 0.61547283 -0.38452717 1.0 0.37402964 0.62597036 -0.37402964 1.0 0.37402964 0.62597036 -0.37402964 1.0 0.35532816 0.61967184 -0.35532816 1.0 0.33662668 0.61337332 -0.33662668 1.0 0.31792520 0.60707480 -0.31792520 1.0 0.29922371 0.60077629 -0.29922371 1.0 0.28052223 0.59447777 -0.28052223 1.0 0.26182075 0.58817925 -0.26182075 1.0 0.24311927 0.58188073 -0.24311927 1.0 0.22441779 0.57558221 -0.22441779 1.0 0.20571630 0.56928370 -0.20571630 1.0 0.18701482 0.56298518 -0.18701482 1.0 0.16831334 0.55668666 -0.16831334 1.0 0.14961186 0.55038814 -0.14961186 1.0 0.13091037 0.54408963 -0.13091037 1.0 0.11220889 0.53779111 -0.11220889 1.0 0.09350741 0.53149259 -0.09350741 1.0 0.07480593 0.52519407 -0.07480593 1.0 0.05610445 0.51889555 -0.05610445 1.0 0.03740296 0.51259704 -0.03740296 1.0 0.01870148 0.50629852 -0.01870148 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.01041667 0.48958333 0.01041667 1.0 0.02083333 0.47916667 0.02083333 1.0 0.03125000 0.46875000 0.03125000 1.0 0.04166667 0.45833333 0.04166667 1.0 0.05208333 0.44791667 0.05208333 1.0 0.06250000 0.43750000 0.06250000 1.0 0.07291667 0.42708333 0.07291667 1.0 0.08333333 0.41666667 0.08333333 1.0 0.09375000 0.40625000 0.09375000 1.0 0.10416667 0.39583333 0.10416667 1.0 0.11458333 0.38541667 0.11458333 1.0 0.12500000 0.37500000 0.12500000 1.0 0.13541667 0.36458333 0.13541667 1.0 0.14583333 0.35416667 0.14583333 1.0 0.15625000 0.34375000 0.15625000 1.0 0.16666667 0.33333333 0.16666667 1.0 0.17708333 0.32291667 0.17708333 1.0 0.18750000 0.31250000 0.18750000 1.0 0.19791667 0.30208333 0.19791667 1.0 0.20833333 0.29166667 0.20833333 1.0 0.21875000 0.28125000 0.21875000 1.0 0.22916667 0.27083333 0.22916667 1.0 0.23958333 0.26041667 0.23958333 1.0 0.25000000 0.25000000 0.25000000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.26086957 0.26086957 0.22834525 1.0 0.27173913 0.27173913 0.20669050 1.0 0.28260870 0.28260870 0.18503575 1.0 0.29347826 0.29347826 0.16338099 1.0 0.30434783 0.30434783 0.14172624 1.0 0.31521739 0.31521739 0.12007149 1.0 0.32608696 0.32608696 0.09841674 1.0 0.33695652 0.33695652 0.07676199 1.0 0.34782609 0.34782609 0.05510724 1.0 0.35869565 0.35869565 0.03345249 1.0 0.36956522 0.36956522 0.01179773 1.0 0.38043478 0.38043478 -0.00985702 1.0 0.39130435 0.39130435 -0.03151177 1.0 0.40217391 0.40217391 -0.05316652 1.0 0.41304348 0.41304348 -0.07482127 1.0 0.42391304 0.42391304 -0.09647602 1.0 0.43478261 0.43478261 -0.11813077 1.0 0.44565217 0.44565217 -0.13978553 1.0 0.45652174 0.45652174 -0.16144028 1.0 0.46739130 0.46739130 -0.18309503 1.0 0.47826087 0.47826087 -0.20474978 1.0 0.48913043 0.48913043 -0.22640453 1.0 0.50000000 0.50000000 -0.24805928 1.0 0.50000000 0.50000000 -0.24805928 1.0 0.50000000 0.50000000 -0.26287933 1.0 0.50000000 0.50000000 -0.27769937 1.0 0.50000000 0.50000000 -0.29251941 1.0 0.50000000 0.50000000 -0.30733945 1.0 0.50000000 0.50000000 -0.32215949 1.0 0.50000000 0.50000000 -0.33697954 1.0 0.50000000 0.50000000 -0.35179958 1.0 0.50000000 0.50000000 -0.36661962 1.0 0.50000000 0.50000000 -0.38143966 1.0 0.50000000 0.50000000 -0.39625971 1.0 0.50000000 0.50000000 -0.41107975 1.0 0.50000000 0.50000000 -0.42589979 1.0 0.50000000 0.50000000 -0.44071983 1.0 0.50000000 0.50000000 -0.45553987 1.0 0.50000000 0.50000000 -0.47035992 1.0 0.50000000 0.50000000 -0.48517996 1.0 0.50000000 0.50000000 -0.50000000 1.0 -0.00000000 0.00000000 0.50000000 1.0 0.01470588 0.01470588 0.48529412 1.0 0.02941176 0.02941176 0.47058824 1.0 0.04411765 0.04411765 0.45588235 1.0 0.05882353 0.05882353 0.44117647 1.0 0.07352941 0.07352941 0.42647059 1.0 0.08823529 0.08823529 0.41176471 1.0 0.10294118 0.10294118 0.39705882 1.0 0.11764706 0.11764706 0.38235294 1.0 0.13235294 0.13235294 0.36764706 1.0 0.14705882 0.14705882 0.35294118 1.0 0.16176471 0.16176471 0.33823529 1.0 0.17647059 0.17647059 0.32352941 1.0 0.19117647 0.19117647 0.30882353 1.0 0.20588235 0.20588235 0.29411765 1.0 0.22058824 0.22058824 0.27941176 1.0 0.23529412 0.23529412 0.26470588 1.0 0.25000000 0.25000000 0.25000000 1.0