! Pwscf input file created with pymatgen.py ! Compound: Ga2Te5 &control calculation = 'bands' prefix = 'Ga2Te5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.3963087270305383 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.2724459876373761 celldm(5) = -0.2724459876373761 celldm(6) = -0.4551080247252476 nat = 7 ntyp = 2 ecutwfc = 44.00000000 ecutrho = 240.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES Te 127.6000 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ga 69.7230 Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 257 0.00000000 0.00000000 0.00000000 1.0 0.00000000 -0.00000000 0.01724138 1.0 0.00000000 -0.00000000 0.03448276 1.0 0.00000000 -0.00000000 0.05172414 1.0 0.00000000 -0.00000000 0.06896552 1.0 0.00000000 -0.00000000 0.08620690 1.0 0.00000000 -0.00000000 0.10344828 1.0 0.00000000 -0.00000000 0.12068966 1.0 0.00000000 -0.00000000 0.13793103 1.0 0.00000000 -0.00000000 0.15517241 1.0 0.00000000 -0.00000000 0.17241379 1.0 0.00000000 -0.00000000 0.18965517 1.0 0.00000000 -0.00000000 0.20689655 1.0 0.00000000 -0.00000000 0.22413793 1.0 0.00000000 -0.00000000 0.24137931 1.0 0.00000000 -0.00000000 0.25862069 1.0 0.00000000 -0.00000000 0.27586207 1.0 0.00000000 -0.00000000 0.29310345 1.0 0.00000000 -0.00000000 0.31034483 1.0 0.00000000 -0.00000000 0.32758621 1.0 0.00000000 -0.00000000 0.34482759 1.0 0.00000000 -0.00000000 0.36206897 1.0 0.00000000 -0.00000000 0.37931034 1.0 0.00000000 -0.00000000 0.39655172 1.0 0.00000000 -0.00000000 0.41379310 1.0 0.00000000 -0.00000000 0.43103448 1.0 0.00000000 -0.00000000 0.44827586 1.0 0.00000000 -0.00000000 0.46551724 1.0 0.00000000 -0.00000000 0.48275862 1.0 0.00000000 -0.00000000 0.50000000 1.0 0.00000000 -0.00000000 0.50000000 1.0 -0.01724138 0.01724138 0.50000000 1.0 -0.03448276 0.03448276 0.50000000 1.0 -0.05172414 0.05172414 0.50000000 1.0 -0.06896552 0.06896552 0.50000000 1.0 -0.08620690 0.08620690 0.50000000 1.0 -0.10344828 0.10344828 0.50000000 1.0 -0.12068966 0.12068966 0.50000000 1.0 -0.13793103 0.13793103 0.50000000 1.0 -0.15517241 0.15517241 0.50000000 1.0 -0.17241379 0.17241379 0.50000000 1.0 -0.18965517 0.18965517 0.50000000 1.0 -0.20689655 0.20689655 0.50000000 1.0 -0.22413793 0.22413793 0.50000000 1.0 -0.24137931 0.24137931 0.50000000 1.0 -0.25862069 0.25862069 0.50000000 1.0 -0.27586207 0.27586207 0.50000000 1.0 -0.29310345 0.29310345 0.50000000 1.0 -0.31034483 0.31034483 0.50000000 1.0 -0.32758621 0.32758621 0.50000000 1.0 -0.34482759 0.34482759 0.50000000 1.0 -0.36206897 0.36206897 0.50000000 1.0 -0.37931034 0.37931034 0.50000000 1.0 -0.39655172 0.39655172 0.50000000 1.0 -0.41379310 0.41379310 0.50000000 1.0 -0.43103448 0.43103448 0.50000000 1.0 -0.44827586 0.44827586 0.50000000 1.0 -0.46551724 0.46551724 0.50000000 1.0 -0.48275862 0.48275862 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.48750000 0.48750000 0.48750000 1.0 -0.47500000 0.47500000 0.47500000 1.0 -0.46250000 0.46250000 0.46250000 1.0 -0.45000000 0.45000000 0.45000000 1.0 -0.43750000 0.43750000 0.43750000 1.0 -0.42500000 0.42500000 0.42500000 1.0 -0.41250000 0.41250000 0.41250000 1.0 -0.40000000 0.40000000 0.40000000 1.0 -0.38750000 0.38750000 0.38750000 1.0 -0.37500000 0.37500000 0.37500000 1.0 -0.36250000 0.36250000 0.36250000 1.0 -0.35000000 0.35000000 0.35000000 1.0 -0.33750000 0.33750000 0.33750000 1.0 -0.32500000 0.32500000 0.32500000 1.0 -0.31250000 0.31250000 0.31250000 1.0 -0.30000000 0.30000000 0.30000000 1.0 -0.28750000 0.28750000 0.28750000 1.0 -0.27500000 0.27500000 0.27500000 1.0 -0.26250000 0.26250000 0.26250000 1.0 -0.25000000 0.25000000 0.25000000 1.0 -0.23750000 0.23750000 0.23750000 1.0 -0.22500000 0.22500000 0.22500000 1.0 -0.21250000 0.21250000 0.21250000 1.0 -0.20000000 0.20000000 0.20000000 1.0 -0.18750000 0.18750000 0.18750000 1.0 -0.17500000 0.17500000 0.17500000 1.0 -0.16250000 0.16250000 0.16250000 1.0 -0.15000000 0.15000000 0.15000000 1.0 -0.13750000 0.13750000 0.13750000 1.0 -0.12500000 0.12500000 0.12500000 1.0 -0.11250000 0.11250000 0.11250000 1.0 -0.10000000 0.10000000 0.10000000 1.0 -0.08750000 0.08750000 0.08750000 1.0 -0.07500000 0.07500000 0.07500000 1.0 -0.06250000 0.06250000 0.06250000 1.0 -0.05000000 0.05000000 0.05000000 1.0 -0.03750000 0.03750000 0.03750000 1.0 -0.02500000 0.02500000 0.02500000 1.0 -0.01250000 0.01250000 0.01250000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01066425 0.01066425 -0.01066425 1.0 0.02132850 0.02132850 -0.02132850 1.0 0.03199275 0.03199275 -0.03199275 1.0 0.04265700 0.04265700 -0.04265700 1.0 0.05332124 0.05332124 -0.05332124 1.0 0.06398549 0.06398549 -0.06398549 1.0 0.07464974 0.07464974 -0.07464974 1.0 0.08531399 0.08531399 -0.08531399 1.0 0.09597824 0.09597824 -0.09597824 1.0 0.10664249 0.10664249 -0.10664249 1.0 0.11730674 0.11730674 -0.11730674 1.0 0.12797099 0.12797099 -0.12797099 1.0 0.13863523 0.13863523 -0.13863523 1.0 0.14929948 0.14929948 -0.14929948 1.0 0.15996373 0.15996373 -0.15996373 1.0 0.17062798 0.17062798 -0.17062798 1.0 0.18129223 0.18129223 -0.18129223 1.0 0.19195648 0.19195648 -0.19195648 1.0 0.20262073 0.20262073 -0.20262073 1.0 0.21328498 0.21328498 -0.21328498 1.0 0.22394922 0.22394922 -0.22394922 1.0 0.23461347 0.23461347 -0.23461347 1.0 0.24527772 0.24527772 -0.24527772 1.0 0.25594197 0.25594197 -0.25594197 1.0 0.26660622 0.26660622 -0.26660622 1.0 0.27727047 0.27727047 -0.27727047 1.0 0.28793472 0.28793472 -0.28793472 1.0 0.29859897 0.29859897 -0.29859897 1.0 0.30926321 0.30926321 -0.30926321 1.0 0.31992746 0.31992746 -0.31992746 1.0 0.33059171 0.33059171 -0.33059171 1.0 0.34125596 0.34125596 -0.34125596 1.0 0.35192021 0.35192021 -0.35192021 1.0 0.36258446 0.36258446 -0.36258446 1.0 0.37324871 0.37324871 -0.37324871 1.0 0.38391296 0.38391296 -0.38391296 1.0 0.39457721 0.39457721 -0.39457721 1.0 0.40524145 0.40524145 -0.40524145 1.0 0.41590570 0.41590570 -0.41590570 1.0 0.42656995 0.42656995 -0.42656995 1.0 0.43723420 0.43723420 -0.43723420 1.0 0.43723420 0.43723420 -0.43723420 1.0 0.43156044 0.43156044 -0.41640892 1.0 0.42588667 0.42588667 -0.39558364 1.0 0.42021291 0.42021291 -0.37475836 1.0 0.41453915 0.41453915 -0.35393309 1.0 0.40886538 0.40886538 -0.33310781 1.0 0.40319162 0.40319162 -0.31228253 1.0 0.39751785 0.39751785 -0.29145725 1.0 0.39184409 0.39184409 -0.27063197 1.0 0.38617033 0.38617033 -0.24980669 1.0 0.38049656 0.38049656 -0.22898141 1.0 0.37482280 0.37482280 -0.20815613 1.0 0.36914904 0.36914904 -0.18733085 1.0 0.36347527 0.36347527 -0.16650558 1.0 0.35780151 0.35780151 -0.14568030 1.0 0.35212775 0.35212775 -0.12485502 1.0 0.34645398 0.34645398 -0.10402974 1.0 0.34078022 0.34078022 -0.08320446 1.0 0.33510645 0.33510645 -0.06237918 1.0 0.32943269 0.32943269 -0.04155390 1.0 0.32375893 0.32375893 -0.02072862 1.0 0.31808516 0.31808516 0.00009665 1.0 0.31241140 0.31241140 0.02092193 1.0 0.30673764 0.30673764 0.04174721 1.0 0.30106387 0.30106387 0.06257249 1.0 0.29539011 0.29539011 0.08339777 1.0 0.28971635 0.28971635 0.10422305 1.0 0.28404258 0.28404258 0.12504833 1.0 0.27836882 0.27836882 0.14587361 1.0 0.27269505 0.27269505 0.16669888 1.0 0.26702129 0.26702129 0.18752416 1.0 0.26134753 0.26134753 0.20834944 1.0 0.25567376 0.25567376 0.22917472 1.0 0.25000000 0.25000000 0.25000000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.23750000 0.26250000 0.23750000 1.0 0.22500000 0.27500000 0.22500000 1.0 0.21250000 0.28750000 0.21250000 1.0 0.20000000 0.30000000 0.20000000 1.0 0.18750000 0.31250000 0.18750000 1.0 0.17500000 0.32500000 0.17500000 1.0 0.16250000 0.33750000 0.16250000 1.0 0.15000000 0.35000000 0.15000000 1.0 0.13750000 0.36250000 0.13750000 1.0 0.12500000 0.37500000 0.12500000 1.0 0.11250000 0.38750000 0.11250000 1.0 0.10000000 0.40000000 0.10000000 1.0 0.08750000 0.41250000 0.08750000 1.0 0.07500000 0.42500000 0.07500000 1.0 0.06250000 0.43750000 0.06250000 1.0 0.05000000 0.45000000 0.05000000 1.0 0.03750000 0.46250000 0.03750000 1.0 0.02500000 0.47500000 0.02500000 1.0 0.01250000 0.48750000 0.01250000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 -0.01619386 0.50232466 0.01619386 1.0 -0.03238772 0.50464932 0.03238772 1.0 -0.04858158 0.50697398 0.04858158 1.0 -0.06477544 0.50929864 0.06477544 1.0 -0.08096930 0.51162330 0.08096930 1.0 -0.09716316 0.51394796 0.09716316 1.0 -0.11335701 0.51627261 0.11335701 1.0 -0.12955087 0.51859727 0.12955087 1.0 -0.14574473 0.52092193 0.14574473 1.0 -0.16193859 0.52324659 0.16193859 1.0 -0.17813245 0.52557125 0.17813245 1.0 -0.19432631 0.52789591 0.19432631 1.0 -0.21052017 0.53022057 0.21052017 1.0 -0.22671403 0.53254523 0.22671403 1.0 -0.24290789 0.53486989 0.24290789 1.0 -0.25910175 0.53719455 0.25910175 1.0 -0.27529561 0.53951921 0.27529561 1.0 -0.29148947 0.54184387 0.29148947 1.0 -0.30768333 0.54416853 0.30768333 1.0 -0.32387719 0.54649318 0.32387719 1.0 -0.34007104 0.54881784 0.34007104 1.0 -0.35626490 0.55114250 0.35626490 1.0 -0.37245876 0.55346716 0.37245876 1.0 -0.38865262 0.55579182 0.38865262 1.0 -0.40484648 0.55811648 0.40484648 1.0 -0.42104034 0.56044114 0.42104034 1.0 -0.43723420 0.56276580 0.43723420 1.0 -0.43723420 0.56276580 0.43723420 1.0 -0.44769517 0.55230483 0.44769517 1.0 -0.45815613 0.54184387 0.45815613 1.0 -0.46861710 0.53138290 0.46861710 1.0 -0.47907807 0.52092193 0.47907807 1.0 -0.48953903 0.51046097 0.48953903 1.0 -0.50000000 0.50000000 0.50000000 1.0 0.00000000 -0.00000000 0.50000000 1.0 0.01086957 0.01086957 0.48913043 1.0 0.02173913 0.02173913 0.47826087 1.0 0.03260870 0.03260870 0.46739130 1.0 0.04347826 0.04347826 0.45652174 1.0 0.05434783 0.05434783 0.44565217 1.0 0.06521739 0.06521739 0.43478261 1.0 0.07608696 0.07608696 0.42391304 1.0 0.08695652 0.08695652 0.41304348 1.0 0.09782609 0.09782609 0.40217391 1.0 0.10869565 0.10869565 0.39130435 1.0 0.11956522 0.11956522 0.38043478 1.0 0.13043478 0.13043478 0.36956522 1.0 0.14130435 0.14130435 0.35869565 1.0 0.15217391 0.15217391 0.34782609 1.0 0.16304348 0.16304348 0.33695652 1.0 0.17391304 0.17391304 0.32608696 1.0 0.18478261 0.18478261 0.31521739 1.0 0.19565217 0.19565217 0.30434783 1.0 0.20652174 0.20652174 0.29347826 1.0 0.21739130 0.21739130 0.28260870 1.0 0.22826087 0.22826087 0.27173913 1.0 0.23913043 0.23913043 0.26086957 1.0 0.25000000 0.25000000 0.25000000 1.0