! Pwscf input file created with ciftopw.py ! Compound: Ta5Ge3 &control calculation = 'bands' prefix = 'Ta5Ge3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.2333723682541819 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.1168790076973348 celldm(5) = -0.1168790076973348 celldm(6) = -0.7662419846053302 nat = 16 ntyp = 2 ecutwfc = 44.00000000 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 Ge 72.6400 Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ta 180.9479 Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 238 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.02173913 1.0 0.00000000 0.00000000 0.04347826 1.0 0.00000000 0.00000000 0.06521739 1.0 0.00000000 0.00000000 0.08695652 1.0 0.00000000 0.00000000 0.10869565 1.0 0.00000000 0.00000000 0.13043478 1.0 0.00000000 0.00000000 0.15217391 1.0 0.00000000 0.00000000 0.17391304 1.0 0.00000000 0.00000000 0.19565217 1.0 0.00000000 0.00000000 0.21739130 1.0 0.00000000 0.00000000 0.23913043 1.0 0.00000000 0.00000000 0.26086957 1.0 0.00000000 0.00000000 0.28260870 1.0 0.00000000 0.00000000 0.30434783 1.0 0.00000000 0.00000000 0.32608696 1.0 0.00000000 0.00000000 0.34782609 1.0 0.00000000 0.00000000 0.36956522 1.0 0.00000000 0.00000000 0.39130435 1.0 0.00000000 0.00000000 0.41304348 1.0 0.00000000 0.00000000 0.43478261 1.0 0.00000000 0.00000000 0.45652174 1.0 0.00000000 0.00000000 0.47826087 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 -0.02173913 0.02173913 0.50000000 1.0 -0.04347826 0.04347826 0.50000000 1.0 -0.06521739 0.06521739 0.50000000 1.0 -0.08695652 0.08695652 0.50000000 1.0 -0.10869565 0.10869565 0.50000000 1.0 -0.13043478 0.13043478 0.50000000 1.0 -0.15217391 0.15217391 0.50000000 1.0 -0.17391304 0.17391304 0.50000000 1.0 -0.19565217 0.19565217 0.50000000 1.0 -0.21739130 0.21739130 0.50000000 1.0 -0.23913043 0.23913043 0.50000000 1.0 -0.26086957 0.26086957 0.50000000 1.0 -0.28260870 0.28260870 0.50000000 1.0 -0.30434783 0.30434783 0.50000000 1.0 -0.32608696 0.32608696 0.50000000 1.0 -0.34782609 0.34782609 0.50000000 1.0 -0.36956522 0.36956522 0.50000000 1.0 -0.39130435 0.39130435 0.50000000 1.0 -0.41304348 0.41304348 0.50000000 1.0 -0.43478261 0.43478261 0.50000000 1.0 -0.45652174 0.45652174 0.50000000 1.0 -0.47826087 0.47826087 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.48437500 0.48437500 0.48437500 1.0 -0.46875000 0.46875000 0.46875000 1.0 -0.45312500 0.45312500 0.45312500 1.0 -0.43750000 0.43750000 0.43750000 1.0 -0.42187500 0.42187500 0.42187500 1.0 -0.40625000 0.40625000 0.40625000 1.0 -0.39062500 0.39062500 0.39062500 1.0 -0.37500000 0.37500000 0.37500000 1.0 -0.35937500 0.35937500 0.35937500 1.0 -0.34375000 0.34375000 0.34375000 1.0 -0.32812500 0.32812500 0.32812500 1.0 -0.31250000 0.31250000 0.31250000 1.0 -0.29687500 0.29687500 0.29687500 1.0 -0.28125000 0.28125000 0.28125000 1.0 -0.26562500 0.26562500 0.26562500 1.0 -0.25000000 0.25000000 0.25000000 1.0 -0.23437500 0.23437500 0.23437500 1.0 -0.21875000 0.21875000 0.21875000 1.0 -0.20312500 0.20312500 0.20312500 1.0 -0.18750000 0.18750000 0.18750000 1.0 -0.17187500 0.17187500 0.17187500 1.0 -0.15625000 0.15625000 0.15625000 1.0 -0.14062500 0.14062500 0.14062500 1.0 -0.12500000 0.12500000 0.12500000 1.0 -0.10937500 0.10937500 0.10937500 1.0 -0.09375000 0.09375000 0.09375000 1.0 -0.07812500 0.07812500 0.07812500 1.0 -0.06250000 0.06250000 0.06250000 1.0 -0.04687500 0.04687500 0.04687500 1.0 -0.03125000 0.03125000 0.03125000 1.0 -0.01562500 0.01562500 0.01562500 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00810702 0.00810702 -0.00810702 1.0 0.01621404 0.01621404 -0.01621404 1.0 0.02432106 0.02432106 -0.02432106 1.0 0.03242809 0.03242809 -0.03242809 1.0 0.04053511 0.04053511 -0.04053511 1.0 0.04864213 0.04864213 -0.04864213 1.0 0.05674915 0.05674915 -0.05674915 1.0 0.06485617 0.06485617 -0.06485617 1.0 0.07296319 0.07296319 -0.07296319 1.0 0.08107021 0.08107021 -0.08107021 1.0 0.08917724 0.08917724 -0.08917724 1.0 0.09728426 0.09728426 -0.09728426 1.0 0.10539128 0.10539128 -0.10539128 1.0 0.11349830 0.11349830 -0.11349830 1.0 0.12160532 0.12160532 -0.12160532 1.0 0.12971234 0.12971234 -0.12971234 1.0 0.13781936 0.13781936 -0.13781936 1.0 0.14592639 0.14592639 -0.14592639 1.0 0.15403341 0.15403341 -0.15403341 1.0 0.16214043 0.16214043 -0.16214043 1.0 0.17024745 0.17024745 -0.17024745 1.0 0.17835447 0.17835447 -0.17835447 1.0 0.18646149 0.18646149 -0.18646149 1.0 0.19456851 0.19456851 -0.19456851 1.0 0.20267554 0.20267554 -0.20267554 1.0 0.21078256 0.21078256 -0.21078256 1.0 0.21888958 0.21888958 -0.21888958 1.0 0.22699660 0.22699660 -0.22699660 1.0 0.23510362 0.23510362 -0.23510362 1.0 0.24321064 0.24321064 -0.24321064 1.0 0.25131766 0.25131766 -0.25131766 1.0 0.25942469 0.25942469 -0.25942469 1.0 0.26753171 0.26753171 -0.26753171 1.0 0.27563873 0.27563873 -0.27563873 1.0 0.28374575 0.28374575 -0.28374575 1.0 0.29185277 0.29185277 -0.29185277 1.0 0.29995979 0.29995979 -0.29995979 1.0 0.30806681 0.30806681 -0.30806681 1.0 0.31617384 0.31617384 -0.31617384 1.0 0.31617384 0.31617384 -0.31617384 1.0 0.31341659 0.31341659 -0.29258326 1.0 0.31065935 0.31065935 -0.26899268 1.0 0.30790211 0.30790211 -0.24540211 1.0 0.30514486 0.30514486 -0.22181153 1.0 0.30238762 0.30238762 -0.19822095 1.0 0.29963038 0.29963038 -0.17463038 1.0 0.29687313 0.29687313 -0.15103980 1.0 0.29411589 0.29411589 -0.12744922 1.0 0.29135865 0.29135865 -0.10385865 1.0 0.28860140 0.28860140 -0.08026807 1.0 0.28584416 0.28584416 -0.05667749 1.0 0.28308692 0.28308692 -0.03308692 1.0 0.28032967 0.28032967 -0.00949634 1.0 0.27757243 0.27757243 0.01409423 1.0 0.27481519 0.27481519 0.03768481 1.0 0.27205795 0.27205795 0.06127539 1.0 0.26930070 0.26930070 0.08486596 1.0 0.26654346 0.26654346 0.10845654 1.0 0.26378622 0.26378622 0.13204712 1.0 0.26102897 0.26102897 0.15563769 1.0 0.25827173 0.25827173 0.17922827 1.0 0.25551449 0.25551449 0.20281885 1.0 0.25275724 0.25275724 0.22640942 1.0 0.25000000 0.25000000 0.25000000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.23437500 0.26562500 0.23437500 1.0 0.21875000 0.28125000 0.21875000 1.0 0.20312500 0.29687500 0.20312500 1.0 0.18750000 0.31250000 0.18750000 1.0 0.17187500 0.32812500 0.17187500 1.0 0.15625000 0.34375000 0.15625000 1.0 0.14062500 0.35937500 0.14062500 1.0 0.12500000 0.37500000 0.12500000 1.0 0.10937500 0.39062500 0.10937500 1.0 0.09375000 0.40625000 0.09375000 1.0 0.07812500 0.42187500 0.07812500 1.0 0.06250000 0.43750000 0.06250000 1.0 0.04687500 0.45312500 0.04687500 1.0 0.03125000 0.46875000 0.03125000 1.0 0.01562500 0.48437500 0.01562500 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 -0.01756521 0.51021256 0.01756521 1.0 -0.03513043 0.52042513 0.03513043 1.0 -0.05269564 0.53063769 0.05269564 1.0 -0.07026085 0.54085026 0.07026085 1.0 -0.08782607 0.55106282 0.08782607 1.0 -0.10539128 0.56127539 0.10539128 1.0 -0.12295649 0.57148795 0.12295649 1.0 -0.14052170 0.58170052 0.14052170 1.0 -0.15808692 0.59191308 0.15808692 1.0 -0.17565213 0.60212565 0.17565213 1.0 -0.19321734 0.61233821 0.19321734 1.0 -0.21078256 0.62255078 0.21078256 1.0 -0.22834777 0.63276334 0.22834777 1.0 -0.24591298 0.64297591 0.24591298 1.0 -0.26347820 0.65318847 0.26347820 1.0 -0.28104341 0.66340103 0.28104341 1.0 -0.29860862 0.67361360 0.29860862 1.0 -0.31617384 0.68382616 0.31617384 1.0 -0.31617384 0.68382616 0.31617384 1.0 -0.32416628 0.67583372 0.32416628 1.0 -0.33215872 0.66784128 0.33215872 1.0 -0.34015116 0.65984884 0.34015116 1.0 -0.34814360 0.65185640 0.34814360 1.0 -0.35613605 0.64386395 0.35613605 1.0 -0.36412849 0.63587151 0.36412849 1.0 -0.37212093 0.62787907 0.37212093 1.0 -0.38011337 0.61988663 0.38011337 1.0 -0.38810581 0.61189419 0.38810581 1.0 -0.39609826 0.60390174 0.39609826 1.0 -0.40409070 0.59590930 0.40409070 1.0 -0.41208314 0.58791686 0.41208314 1.0 -0.42007558 0.57992442 0.42007558 1.0 -0.42806802 0.57193198 0.42806802 1.0 -0.43606046 0.56393954 0.43606046 1.0 -0.44405291 0.55594709 0.44405291 1.0 -0.45204535 0.54795465 0.45204535 1.0 -0.46003779 0.53996221 0.46003779 1.0 -0.46803023 0.53196977 0.46803023 1.0 -0.47602267 0.52397733 0.47602267 1.0 -0.48401512 0.51598488 0.48401512 1.0 -0.49200756 0.50799244 0.49200756 1.0 -0.50000000 0.50000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00806452 0.00806452 0.49193548 1.0 0.01612903 0.01612903 0.48387097 1.0 0.02419355 0.02419355 0.47580645 1.0 0.03225806 0.03225806 0.46774194 1.0 0.04032258 0.04032258 0.45967742 1.0 0.04838710 0.04838710 0.45161290 1.0 0.05645161 0.05645161 0.44354839 1.0 0.06451613 0.06451613 0.43548387 1.0 0.07258065 0.07258065 0.42741935 1.0 0.08064516 0.08064516 0.41935484 1.0 0.08870968 0.08870968 0.41129032 1.0 0.09677419 0.09677419 0.40322581 1.0 0.10483871 0.10483871 0.39516129 1.0 0.11290323 0.11290323 0.38709677 1.0 0.12096774 0.12096774 0.37903226 1.0 0.12903226 0.12903226 0.37096774 1.0 0.13709677 0.13709677 0.36290323 1.0 0.14516129 0.14516129 0.35483871 1.0 0.15322581 0.15322581 0.34677419 1.0 0.16129032 0.16129032 0.33870968 1.0 0.16935484 0.16935484 0.33064516 1.0 0.17741935 0.17741935 0.32258065 1.0 0.18548387 0.18548387 0.31451613 1.0 0.19354839 0.19354839 0.30645161 1.0 0.20161290 0.20161290 0.29838710 1.0 0.20967742 0.20967742 0.29032258 1.0 0.21774194 0.21774194 0.28225806 1.0 0.22580645 0.22580645 0.27419355 1.0 0.23387097 0.23387097 0.26612903 1.0 0.24193548 0.24193548 0.25806452 1.0 0.25000000 0.25000000 0.25000000 1.0