! Pwscf input file created with ciftopw.py ! Compound: TiGeRh &control calculation = 'bands' prefix = 'TiGeRh' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.1952987786398452 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.6142524088255091 celldm(5) = -0.5486535885252809 celldm(6) = 0.1629059973507901 nat = 18 ntyp = 3 ecutwfc = 80.00000000 ecutrho = 364.00000000 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 Rh 102.9055 Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Ti 47.8670 Ti.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 270 0.00000000 0.00000000 0.00000000 1.0 -0.01040398 0.01040398 0.01040398 1.0 -0.02080797 0.02080797 0.02080797 1.0 -0.03121195 0.03121195 0.03121195 1.0 -0.04161594 0.04161594 0.04161594 1.0 -0.05201992 0.05201992 0.05201992 1.0 -0.06242391 0.06242391 0.06242391 1.0 -0.07282789 0.07282789 0.07282789 1.0 -0.08323188 0.08323188 0.08323188 1.0 -0.09363586 0.09363586 0.09363586 1.0 -0.10403985 0.10403985 0.10403985 1.0 -0.11444383 0.11444383 0.11444383 1.0 -0.12484782 0.12484782 0.12484782 1.0 -0.13525180 0.13525180 0.13525180 1.0 -0.14565579 0.14565579 0.14565579 1.0 -0.15605977 0.15605977 0.15605977 1.0 -0.16646375 0.16646375 0.16646375 1.0 -0.17686774 0.17686774 0.17686774 1.0 -0.18727172 0.18727172 0.18727172 1.0 -0.19767571 0.19767571 0.19767571 1.0 -0.20807969 0.20807969 0.20807969 1.0 -0.21848368 0.21848368 0.21848368 1.0 -0.22888766 0.22888766 0.22888766 1.0 -0.23929165 0.23929165 0.23929165 1.0 -0.24969563 0.24969563 0.24969563 1.0 -0.26009962 0.26009962 0.26009962 1.0 -0.27050360 0.27050360 0.27050360 1.0 -0.28090759 0.28090759 0.28090759 1.0 -0.29131157 0.29131157 0.29131157 1.0 -0.30171556 0.30171556 0.30171556 1.0 -0.31211954 0.31211954 0.31211954 1.0 -0.32252352 0.32252352 0.32252352 1.0 -0.33292751 0.33292751 0.33292751 1.0 -0.33292751 0.33292751 0.33292751 1.0 -0.32200107 0.32200107 0.34385395 1.0 -0.31107463 0.31107463 0.35478039 1.0 -0.30014819 0.30014819 0.36570683 1.0 -0.28922175 0.28922175 0.37663326 1.0 -0.27829532 0.27829532 0.38755970 1.0 -0.26736888 0.26736888 0.39848614 1.0 -0.25644244 0.25644244 0.40941258 1.0 -0.24551600 0.24551600 0.42033902 1.0 -0.23458956 0.23458956 0.43126546 1.0 -0.22366312 0.22366312 0.44219190 1.0 -0.21273668 0.21273668 0.45311834 1.0 -0.20181024 0.20181024 0.46404477 1.0 -0.19088381 0.19088381 0.47497121 1.0 -0.17995737 0.17995737 0.48589765 1.0 -0.17995737 0.17995737 0.48589765 1.0 -0.16496092 0.16496092 0.48707285 1.0 -0.14996447 0.14996447 0.48824804 1.0 -0.13496802 0.13496802 0.48942324 1.0 -0.11997158 0.11997158 0.49059843 1.0 -0.10497513 0.10497513 0.49177363 1.0 -0.08997868 0.08997868 0.49294883 1.0 -0.07498224 0.07498224 0.49412402 1.0 -0.05998579 0.05998579 0.49529922 1.0 -0.04498934 0.04498934 0.49647441 1.0 -0.02999289 0.02999289 0.49764961 1.0 -0.01499645 0.01499645 0.49882480 1.0 0.00000000 -0.00000000 0.50000000 1.0 0.00000000 -0.00000000 0.50000000 1.0 0.01785714 0.01785714 0.48214286 1.0 0.03571429 0.03571429 0.46428571 1.0 0.05357143 0.05357143 0.44642857 1.0 0.07142857 0.07142857 0.42857143 1.0 0.08928571 0.08928571 0.41071429 1.0 0.10714286 0.10714286 0.39285714 1.0 0.12500000 0.12500000 0.37500000 1.0 0.14285714 0.14285714 0.35714286 1.0 0.16071429 0.16071429 0.33928571 1.0 0.17857143 0.17857143 0.32142857 1.0 0.19642857 0.19642857 0.30357143 1.0 0.21428571 0.21428571 0.28571429 1.0 0.23214286 0.23214286 0.26785714 1.0 0.25000000 0.25000000 0.25000000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.23913043 0.26086957 0.23913043 1.0 0.22826087 0.27173913 0.22826087 1.0 0.21739130 0.28260870 0.21739130 1.0 0.20652174 0.29347826 0.20652174 1.0 0.19565217 0.30434783 0.19565217 1.0 0.18478261 0.31521739 0.18478261 1.0 0.17391304 0.32608696 0.17391304 1.0 0.16304348 0.33695652 0.16304348 1.0 0.15217391 0.34782609 0.15217391 1.0 0.14130435 0.35869565 0.14130435 1.0 0.13043478 0.36956522 0.13043478 1.0 0.11956522 0.38043478 0.11956522 1.0 0.10869565 0.39130435 0.10869565 1.0 0.09782609 0.40217391 0.09782609 1.0 0.08695652 0.41304348 0.08695652 1.0 0.07608696 0.42391304 0.07608696 1.0 0.06521739 0.43478261 0.06521739 1.0 0.05434783 0.44565217 0.05434783 1.0 0.04347826 0.45652174 0.04347826 1.0 0.03260870 0.46739130 0.03260870 1.0 0.02173913 0.47826087 0.02173913 1.0 0.01086957 0.48913043 0.01086957 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.02080797 0.51044203 -0.02080797 1.0 0.04161594 0.52088406 -0.04161594 1.0 0.06242391 0.53132609 -0.06242391 1.0 0.08323188 0.54176812 -0.08323188 1.0 0.10403985 0.55221015 -0.10403985 1.0 0.12484782 0.56265218 -0.12484782 1.0 0.14565579 0.57309421 -0.14565579 1.0 0.16646375 0.58353625 -0.16646375 1.0 0.18727172 0.59397828 -0.18727172 1.0 0.20807969 0.60442031 -0.20807969 1.0 0.22888766 0.61486234 -0.22888766 1.0 0.24969563 0.62530437 -0.24969563 1.0 0.27050360 0.63574640 -0.27050360 1.0 0.29131157 0.64618843 -0.29131157 1.0 0.31211954 0.65663046 -0.31211954 1.0 0.33292751 0.66707249 -0.33292751 1.0 0.33292751 0.66707249 -0.33292751 1.0 0.34336954 0.65663046 -0.34336954 1.0 0.35381157 0.64618843 -0.35381157 1.0 0.36425360 0.63574640 -0.36425360 1.0 0.37469563 0.62530437 -0.37469563 1.0 0.38513766 0.61486234 -0.38513766 1.0 0.39557969 0.60442031 -0.39557969 1.0 0.40602172 0.59397828 -0.40602172 1.0 0.41646375 0.58353625 -0.41646375 1.0 0.42690579 0.57309421 -0.42690579 1.0 0.43734782 0.56265218 -0.43734782 1.0 0.44778985 0.55221015 -0.44778985 1.0 0.45823188 0.54176812 -0.45823188 1.0 0.46867391 0.53132609 -0.46867391 1.0 0.47911594 0.52088406 -0.47911594 1.0 0.48955797 0.51044203 -0.48955797 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.48214286 0.48214286 -0.48214286 1.0 0.46428571 0.46428571 -0.46428571 1.0 0.44642857 0.44642857 -0.44642857 1.0 0.42857143 0.42857143 -0.42857143 1.0 0.41071429 0.41071429 -0.41071429 1.0 0.39285714 0.39285714 -0.39285714 1.0 0.37500000 0.37500000 -0.37500000 1.0 0.35714286 0.35714286 -0.35714286 1.0 0.33928571 0.33928571 -0.33928571 1.0 0.32142857 0.32142857 -0.32142857 1.0 0.30357143 0.30357143 -0.30357143 1.0 0.28571429 0.28571429 -0.28571429 1.0 0.26785714 0.26785714 -0.26785714 1.0 0.25000000 0.25000000 -0.25000000 1.0 0.23214286 0.23214286 -0.23214286 1.0 0.21428571 0.21428571 -0.21428571 1.0 0.19642857 0.19642857 -0.19642857 1.0 0.17857143 0.17857143 -0.17857143 1.0 0.16071429 0.16071429 -0.16071429 1.0 0.14285714 0.14285714 -0.14285714 1.0 0.12500000 0.12500000 -0.12500000 1.0 0.10714286 0.10714286 -0.10714286 1.0 0.08928571 0.08928571 -0.08928571 1.0 0.07142857 0.07142857 -0.07142857 1.0 0.05357143 0.05357143 -0.05357143 1.0 0.03571429 0.03571429 -0.03571429 1.0 0.01785714 0.01785714 -0.01785714 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01119451 -0.01119451 0.01119451 1.0 0.02238902 -0.02238902 0.02238902 1.0 0.03358353 -0.03358353 0.03358353 1.0 0.04477805 -0.04477805 0.04477805 1.0 0.05597256 -0.05597256 0.05597256 1.0 0.06716707 -0.06716707 0.06716707 1.0 0.07836158 -0.07836158 0.07836158 1.0 0.08955609 -0.08955609 0.08955609 1.0 0.10075060 -0.10075060 0.10075060 1.0 0.11194512 -0.11194512 0.11194512 1.0 0.12313963 -0.12313963 0.12313963 1.0 0.13433414 -0.13433414 0.13433414 1.0 0.14552865 -0.14552865 0.14552865 1.0 0.15672316 -0.15672316 0.15672316 1.0 0.16791767 -0.16791767 0.16791767 1.0 0.17911218 -0.17911218 0.17911218 1.0 0.19030670 -0.19030670 0.19030670 1.0 0.20150121 -0.20150121 0.20150121 1.0 0.21269572 -0.21269572 0.21269572 1.0 0.22389023 -0.22389023 0.22389023 1.0 0.23508474 -0.23508474 0.23508474 1.0 0.24627925 -0.24627925 0.24627925 1.0 0.25747377 -0.25747377 0.25747377 1.0 0.26866828 -0.26866828 0.26866828 1.0 0.27986279 -0.27986279 0.27986279 1.0 0.29105730 -0.29105730 0.29105730 1.0 0.30225181 -0.30225181 0.30225181 1.0 0.31344632 -0.31344632 0.31344632 1.0 0.32464083 -0.32464083 0.32464083 1.0 0.33583535 -0.33583535 0.33583535 1.0 0.34702986 -0.34702986 0.34702986 1.0 0.34702986 -0.34702986 0.34702986 1.0 0.35602810 -0.32661634 0.32661634 1.0 0.36502634 -0.30620282 0.30620282 1.0 0.37402459 -0.28578929 0.28578929 1.0 0.38302283 -0.26537577 0.26537577 1.0 0.39202108 -0.24496225 0.24496225 1.0 0.40101932 -0.22454873 0.22454873 1.0 0.41001756 -0.20413521 0.20413521 1.0 0.41901581 -0.18372169 0.18372169 1.0 0.42801405 -0.16330817 0.16330817 1.0 0.43701229 -0.14289465 0.14289465 1.0 0.44601054 -0.12248113 0.12248113 1.0 0.45500878 -0.10206761 0.10206761 1.0 0.46400703 -0.08165408 0.08165408 1.0 0.47300527 -0.06124056 0.06124056 1.0 0.48200351 -0.04082704 0.04082704 1.0 0.49100176 -0.02041352 0.02041352 1.0 0.50000000 -0.00000000 0.00000000 1.0 0.50000000 -0.00000000 0.00000000 1.0 0.48958333 0.01041667 0.01041667 1.0 0.47916667 0.02083333 0.02083333 1.0 0.46875000 0.03125000 0.03125000 1.0 0.45833333 0.04166667 0.04166667 1.0 0.44791667 0.05208333 0.05208333 1.0 0.43750000 0.06250000 0.06250000 1.0 0.42708333 0.07291667 0.07291667 1.0 0.41666667 0.08333333 0.08333333 1.0 0.40625000 0.09375000 0.09375000 1.0 0.39583333 0.10416667 0.10416667 1.0 0.38541667 0.11458333 0.11458333 1.0 0.37500000 0.12500000 0.12500000 1.0 0.36458333 0.13541667 0.13541667 1.0 0.35416667 0.14583333 0.14583333 1.0 0.34375000 0.15625000 0.15625000 1.0 0.33333333 0.16666667 0.16666667 1.0 0.32291667 0.17708333 0.17708333 1.0 0.31250000 0.18750000 0.18750000 1.0 0.30208333 0.19791667 0.19791667 1.0 0.29166667 0.20833333 0.20833333 1.0 0.28125000 0.21875000 0.21875000 1.0 0.27083333 0.22916667 0.22916667 1.0 0.26041667 0.23958333 0.23958333 1.0 0.25000000 0.25000000 0.25000000 1.0 0.17995737 -0.17995737 0.51410235 1.0 0.19039940 -0.19039940 0.50366032 1.0 0.20084143 -0.20084143 0.49321829 1.0 0.21128346 -0.21128346 0.48277626 1.0 0.22172549 -0.22172549 0.47233423 1.0 0.23216752 -0.23216752 0.46189219 1.0 0.24260955 -0.24260955 0.45145016 1.0 0.25305158 -0.25305158 0.44100813 1.0 0.26349361 -0.26349361 0.43056610 1.0 0.27393564 -0.27393564 0.42012407 1.0 0.28437767 -0.28437767 0.40968204 1.0 0.29481970 -0.29481970 0.39924001 1.0 0.30526173 -0.30526173 0.38879798 1.0 0.31570377 -0.31570377 0.37835595 1.0 0.32614580 -0.32614580 0.36791392 1.0 0.33658783 -0.33658783 0.35747189 1.0 0.34702986 -0.34702986 0.34702986 1.0 0.65297014 0.34702986 -0.34702986 1.0 0.64204370 0.35795630 -0.35795630 1.0 0.63111727 0.36888273 -0.36888273 1.0 0.62019083 0.37980917 -0.37980917 1.0 0.60926439 0.39073561 -0.39073561 1.0 0.59833795 0.40166205 -0.40166205 1.0 0.58741151 0.41258849 -0.41258849 1.0 0.57648507 0.42351493 -0.42351493 1.0 0.56555863 0.43444137 -0.43444137 1.0 0.55463219 0.44536781 -0.44536781 1.0 0.54370576 0.45629424 -0.45629424 1.0 0.53277932 0.46722068 -0.46722068 1.0 0.52185288 0.47814712 -0.47814712 1.0 0.51092644 0.48907356 -0.48907356 1.0 0.50000000 0.50000000 -0.50000000 1.0