! Pwscf input file created with ciftopw.py ! Compound: Te3As2 &control calculation = 'bands' prefix = 'Te3As2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 19.1576153807893768 celldm(2) = 1.0000000000000000 celldm(3) = 0.9999999999999998 celldm(4) = 0.9198859177939865 celldm(5) = 0.9198859177939865 celldm(6) = 0.9198859177939863 nat = 5 ntyp = 2 ecutwfc = 32.00000000 ecutrho = 152.00000000 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 As 74.9216 As.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 290 0.00000000 0.00000000 0.00000000 1.0 0.01086957 0.00000000 0.00000000 1.0 0.02173913 0.00000000 0.00000000 1.0 0.03260870 0.00000000 0.00000000 1.0 0.04347826 0.00000000 0.00000000 1.0 0.05434783 -0.00000000 0.00000000 1.0 0.06521739 0.00000000 0.00000000 1.0 0.07608696 0.00000000 0.00000000 1.0 0.08695652 0.00000000 0.00000000 1.0 0.09782609 0.00000000 0.00000000 1.0 0.10869565 -0.00000000 0.00000000 1.0 0.11956522 -0.00000000 0.00000000 1.0 0.13043478 0.00000000 0.00000000 1.0 0.14130435 0.00000000 0.00000000 1.0 0.15217391 0.00000000 0.00000000 1.0 0.16304348 -0.00000000 0.00000000 1.0 0.17391304 0.00000000 0.00000000 1.0 0.18478261 0.00000000 0.00000000 1.0 0.19565217 0.00000000 0.00000000 1.0 0.20652174 0.00000000 0.00000000 1.0 0.21739130 -0.00000000 0.00000000 1.0 0.22826087 0.00000000 -0.00000000 1.0 0.23913043 -0.00000000 0.00000000 1.0 0.25000000 0.00000000 0.00000000 1.0 0.26086957 0.00000000 0.00000000 1.0 0.27173913 0.00000000 -0.00000000 1.0 0.28260870 0.00000000 0.00000000 1.0 0.29347826 -0.00000000 0.00000000 1.0 0.30434783 0.00000000 0.00000000 1.0 0.31521739 -0.00000000 0.00000000 1.0 0.32608696 -0.00000000 0.00000000 1.0 0.33695652 -0.00000000 0.00000000 1.0 0.34782609 0.00000000 0.00000000 1.0 0.35869565 0.00000000 0.00000000 1.0 0.36956522 0.00000000 0.00000000 1.0 0.38043478 -0.00000000 0.00000000 1.0 0.39130435 0.00000000 0.00000000 1.0 0.40217391 0.00000000 0.00000000 1.0 0.41304348 0.00000000 0.00000000 1.0 0.42391304 0.00000000 0.00000000 1.0 0.43478261 -0.00000000 0.00000000 1.0 0.44565217 0.00000000 0.00000000 1.0 0.45652174 0.00000000 -0.00000000 1.0 0.46739130 0.00000000 -0.00000000 1.0 0.47826087 -0.00000000 0.00000000 1.0 0.48913043 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00628823 -0.00628823 1.0 0.50000000 0.01257646 -0.01257646 1.0 0.50000000 0.01886469 -0.01886469 1.0 0.50000000 0.02515293 -0.02515293 1.0 0.50000000 0.03144116 -0.03144116 1.0 0.50000000 0.03772939 -0.03772939 1.0 0.50000000 0.04401762 -0.04401762 1.0 0.50000000 0.05030585 -0.05030585 1.0 0.50000000 0.05659408 -0.05659408 1.0 0.50000000 0.06288232 -0.06288232 1.0 0.50000000 0.06917055 -0.06917055 1.0 0.50000000 0.07545878 -0.07545878 1.0 0.50000000 0.08174701 -0.08174701 1.0 0.50000000 0.08803524 -0.08803524 1.0 0.50000000 0.09432347 -0.09432347 1.0 0.50000000 0.10061170 -0.10061170 1.0 0.50000000 0.10689994 -0.10689994 1.0 0.50000000 0.11318817 -0.11318817 1.0 0.50000000 0.11947640 -0.11947640 1.0 0.50000000 0.12576463 -0.12576463 1.0 0.50000000 0.13205286 -0.13205286 1.0 0.50000000 0.13834109 -0.13834109 1.0 0.50000000 0.14462933 -0.14462933 1.0 0.50000000 0.15091756 -0.15091756 1.0 0.50000000 0.15720579 -0.15720579 1.0 0.50000000 0.16349402 -0.16349402 1.0 0.50000000 0.16978225 -0.16978225 1.0 0.50000000 0.17607048 -0.17607048 1.0 0.82392952 0.50000000 0.17607048 1.0 0.81757796 0.50000000 0.18242204 1.0 0.81122640 0.50000000 0.18877360 1.0 0.80487484 0.50000000 0.19512516 1.0 0.79852328 0.50000000 0.20147672 1.0 0.79217172 0.50000000 0.20782828 1.0 0.78582016 0.50000000 0.21417984 1.0 0.77946860 0.50000000 0.22053140 1.0 0.77311704 0.50000000 0.22688296 1.0 0.76676548 0.50000000 0.23323452 1.0 0.76041393 0.50000000 0.23958607 1.0 0.75406237 0.50000000 0.24593763 1.0 0.74771081 0.50000000 0.25228919 1.0 0.74135925 0.50000000 0.25864075 1.0 0.73500769 0.50000000 0.26499231 1.0 0.72865613 0.50000000 0.27134387 1.0 0.72230457 0.50000000 0.27769543 1.0 0.71595301 0.50000000 0.28404699 1.0 0.70960145 0.50000000 0.29039855 1.0 0.70324989 0.50000000 0.29675011 1.0 0.69689833 0.50000000 0.30310167 1.0 0.69054677 0.50000000 0.30945323 1.0 0.68419522 0.50000000 0.31580478 1.0 0.67784366 0.50000000 0.32215634 1.0 0.67149210 0.50000000 0.32850790 1.0 0.66514054 0.50000000 0.33485946 1.0 0.65878898 0.50000000 0.34121102 1.0 0.65243742 0.50000000 0.34756258 1.0 0.64608586 0.50000000 0.35391414 1.0 0.63973430 0.50000000 0.36026570 1.0 0.63338274 0.50000000 0.36661726 1.0 0.62703118 0.50000000 0.37296882 1.0 0.62067962 0.50000000 0.37932038 1.0 0.61432806 0.50000000 0.38567194 1.0 0.60797651 0.50000000 0.39202349 1.0 0.60162495 0.50000000 0.39837505 1.0 0.59527339 0.50000000 0.40472661 1.0 0.58892183 0.50000000 0.41107817 1.0 0.58257027 0.50000000 0.41742973 1.0 0.57621871 0.50000000 0.42378129 1.0 0.56986715 0.50000000 0.43013285 1.0 0.56351559 0.50000000 0.43648441 1.0 0.55716403 0.50000000 0.44283597 1.0 0.55081247 0.50000000 0.44918753 1.0 0.54446091 0.50000000 0.45553909 1.0 0.53810935 0.50000000 0.46189065 1.0 0.53175780 0.50000000 0.46824220 1.0 0.52540624 0.50000000 0.47459376 1.0 0.51905468 0.50000000 0.48094532 1.0 0.51270312 0.50000000 0.48729688 1.0 0.50635156 0.50000000 0.49364844 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.46875000 0.46875000 0.46875000 1.0 0.43750000 0.43750000 0.43750000 1.0 0.40625000 0.40625000 0.40625000 1.0 0.37500000 0.37500000 0.37500000 1.0 0.34375000 0.34375000 0.34375000 1.0 0.31250000 0.31250000 0.31250000 1.0 0.28125000 0.28125000 0.28125000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.21875000 0.21875000 0.21875000 1.0 0.18750000 0.18750000 0.18750000 1.0 0.15625000 0.15625000 0.15625000 1.0 0.12500000 0.12500000 0.12500000 1.0 0.09375000 0.09375000 0.09375000 1.0 0.06250000 0.06250000 0.06250000 1.0 0.03125000 0.03125000 0.03125000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00637802 0.00000000 -0.00637802 1.0 0.01275605 0.00000000 -0.01275605 1.0 0.01913407 0.00000000 -0.01913407 1.0 0.02551209 0.00000000 -0.02551209 1.0 0.03189012 0.00000000 -0.03189012 1.0 0.03826814 0.00000000 -0.03826814 1.0 0.04464616 0.00000000 -0.04464616 1.0 0.05102419 0.00000000 -0.05102419 1.0 0.05740221 0.00000000 -0.05740221 1.0 0.06378023 0.00000000 -0.06378023 1.0 0.07015826 0.00000000 -0.07015826 1.0 0.07653628 0.00000000 -0.07653628 1.0 0.08291430 0.00000000 -0.08291430 1.0 0.08929233 0.00000000 -0.08929233 1.0 0.09567035 0.00000000 -0.09567035 1.0 0.10204837 0.00000000 -0.10204837 1.0 0.10842640 0.00000000 -0.10842640 1.0 0.11480442 0.00000000 -0.11480442 1.0 0.12118245 0.00000000 -0.12118245 1.0 0.12756047 0.00000000 -0.12756047 1.0 0.13393849 0.00000000 -0.13393849 1.0 0.14031652 0.00000000 -0.14031652 1.0 0.14669454 0.00000000 -0.14669454 1.0 0.15307256 0.00000000 -0.15307256 1.0 0.15945059 0.00000000 -0.15945059 1.0 0.16582861 0.00000000 -0.16582861 1.0 0.17220663 0.00000000 -0.17220663 1.0 0.17858466 0.00000000 -0.17858466 1.0 0.18496268 0.00000000 -0.18496268 1.0 0.19134070 0.00000000 -0.19134070 1.0 0.19771873 0.00000000 -0.19771873 1.0 0.20409675 0.00000000 -0.20409675 1.0 0.21047477 0.00000000 -0.21047477 1.0 0.21685280 0.00000000 -0.21685280 1.0 0.22323082 0.00000000 -0.22323082 1.0 0.22960884 0.00000000 -0.22960884 1.0 0.23598687 0.00000000 -0.23598687 1.0 0.24236489 0.00000000 -0.24236489 1.0 0.24874291 0.00000000 -0.24874291 1.0 0.25512094 0.00000000 -0.25512094 1.0 0.26149896 0.00000000 -0.26149896 1.0 0.26787698 0.00000000 -0.26787698 1.0 0.27425501 0.00000000 -0.27425501 1.0 0.28063303 0.00000000 -0.28063303 1.0 0.28701105 0.00000000 -0.28701105 1.0 0.29338908 0.00000000 -0.29338908 1.0 0.29976710 0.00000000 -0.29976710 1.0 0.30614512 0.00000000 -0.30614512 1.0 0.31252315 0.00000000 -0.31252315 1.0 0.31890117 0.00000000 -0.31890117 1.0 0.32527919 0.00000000 -0.32527919 1.0 0.33165722 0.00000000 -0.33165722 1.0 0.33803524 0.00000000 -0.33803524 1.0 0.66196476 0.33803524 0.00000000 1.0 0.65573534 0.34426466 0.00000000 1.0 0.64950593 0.35049407 0.00000000 1.0 0.64327652 0.35672348 0.00000000 1.0 0.63704710 0.36295290 0.00000000 1.0 0.63081769 0.36918231 0.00000000 1.0 0.62458828 0.37541172 0.00000000 1.0 0.61835886 0.38164114 0.00000000 1.0 0.61212945 0.38787055 0.00000000 1.0 0.60590003 0.39409997 0.00000000 1.0 0.59967062 0.40032938 0.00000000 1.0 0.59344121 0.40655879 0.00000000 1.0 0.58721179 0.41278821 0.00000000 1.0 0.58098238 0.41901762 0.00000000 1.0 0.57475297 0.42524703 0.00000000 1.0 0.56852355 0.43147645 0.00000000 1.0 0.56229414 0.43770586 0.00000000 1.0 0.55606472 0.44393528 0.00000000 1.0 0.54983531 0.45016469 0.00000000 1.0 0.54360590 0.45639410 0.00000000 1.0 0.53737648 0.46262352 0.00000000 1.0 0.53114707 0.46885293 0.00000000 1.0 0.52491766 0.47508234 0.00000000 1.0 0.51868824 0.48131176 0.00000000 1.0 0.51245883 0.48754117 0.00000000 1.0 0.50622941 0.49377059 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.52699413 0.52699413 0.02934508 1.0 0.55398825 0.55398825 0.05869016 1.0 0.58098238 0.58098238 0.08803524 1.0 0.60797651 0.60797651 0.11738032 1.0 0.63497063 0.63497063 0.14672540 1.0 0.66196476 0.66196476 0.17607048 1.0 0.66196476 0.66196476 0.17607048 1.0 0.65828374 0.65828374 0.18343252 1.0 0.65460272 0.65460272 0.19079455 1.0 0.65092171 0.65092171 0.19815659 1.0 0.64724069 0.64724069 0.20551862 1.0 0.64355967 0.64355967 0.21288066 1.0 0.63987865 0.63987865 0.22024269 1.0 0.63619764 0.63619764 0.22760472 1.0 0.63251662 0.63251662 0.23496676 1.0 0.62883560 0.62883560 0.24232879 1.0 0.62515459 0.62515459 0.24969083 1.0 0.62147357 0.62147357 0.25705286 1.0 0.61779255 0.61779255 0.26441490 1.0 0.61411153 0.61411153 0.27177693 1.0 0.61043052 0.61043052 0.27913897 1.0 0.60674950 0.60674950 0.28650100 1.0 0.60306848 0.60306848 0.29386303 1.0 0.59938747 0.59938747 0.30122507 1.0 0.59570645 0.59570645 0.30858710 1.0 0.59202543 0.59202543 0.31594914 1.0 0.58834441 0.58834441 0.32331117 1.0 0.58466340 0.58466340 0.33067321 1.0 0.58098238 0.58098238 0.33803524 1.0 0.57730136 0.57730136 0.34539728 1.0 0.57362034 0.57362034 0.35275931 1.0 0.56993933 0.56993933 0.36012135 1.0 0.56625831 0.56625831 0.36748338 1.0 0.56257729 0.56257729 0.37484541 1.0 0.55889628 0.55889628 0.38220745 1.0 0.55521526 0.55521526 0.38956948 1.0 0.55153424 0.55153424 0.39693152 1.0 0.54785322 0.54785322 0.40429355 1.0 0.54417221 0.54417221 0.41165559 1.0 0.54049119 0.54049119 0.41901762 1.0 0.53681017 0.53681017 0.42637966 1.0 0.53312916 0.53312916 0.43374169 1.0 0.52944814 0.52944814 0.44110372 1.0 0.52576712 0.52576712 0.44846576 1.0 0.52208610 0.52208610 0.45582779 1.0 0.51840509 0.51840509 0.46318983 1.0 0.51472407 0.51472407 0.47055186 1.0 0.51104305 0.51104305 0.47791390 1.0 0.50736203 0.50736203 0.48527593 1.0 0.50368102 0.50368102 0.49263797 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.52944814 0.03073048 0.03073048 1.0 0.55889628 0.06146095 0.06146095 1.0 0.58834441 0.09219143 0.09219143 1.0 0.61779255 0.12292191 0.12292191 1.0 0.64724069 0.15365238 0.15365238 1.0 0.67668883 0.18438286 0.18438286 1.0 0.70613697 0.21511334 0.21511334 1.0 0.73558510 0.24584381 0.24584381 1.0 0.76503324 0.27657429 0.27657429 1.0 0.79448138 0.30730477 0.30730477 1.0 0.82392952 0.33803524 0.33803524 1.0