! Pwscf input file created with ciftopw.py ! Compound: Te4Mo3 &control calculation = 'bands' prefix = 'Te4Mo3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.3195285142574722 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.0427980274191314 celldm(5) = -0.0427980274191314 celldm(6) = -0.0427980274191310 nat = 14 ntyp = 2 ecutwfc = 50.00000000 ecutrho = 307.00000000 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 Mo 95.9400 Mo.rel-pbe-spn-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 246 0.00000000 0.00000000 0.00000000 1.0 0.01261787 -0.01369791 0.01261787 1.0 0.02523575 -0.02739583 0.02523575 1.0 0.03785362 -0.04109374 0.03785362 1.0 0.05047150 -0.05479166 0.05047150 1.0 0.06308937 -0.06848957 0.06308937 1.0 0.07570725 -0.08218749 0.07570725 1.0 0.08832512 -0.09588540 0.08832512 1.0 0.10094300 -0.10958332 0.10094300 1.0 0.11356087 -0.12328123 0.11356087 1.0 0.12617875 -0.13697915 0.12617875 1.0 0.13879662 -0.15067706 0.13879662 1.0 0.15141450 -0.16437498 0.15141450 1.0 0.16403237 -0.17807289 0.16403237 1.0 0.17665024 -0.19177081 0.17665024 1.0 0.18926812 -0.20546872 0.18926812 1.0 0.20188599 -0.21916664 0.20188599 1.0 0.21450387 -0.23286455 0.21450387 1.0 0.22712174 -0.24656247 0.22712174 1.0 0.23973962 -0.26026038 0.23973962 1.0 0.25235749 -0.27395830 0.25235749 1.0 0.26497537 -0.28765621 0.26497537 1.0 0.27759324 -0.30135413 0.27759324 1.0 0.29021112 -0.31505204 0.29021112 1.0 0.30282899 -0.32874996 0.30282899 1.0 0.31544686 -0.34244787 0.31544686 1.0 0.32806474 -0.35614579 0.32806474 1.0 0.34068261 -0.36984370 0.34068261 1.0 0.35330049 -0.38354162 0.35330049 1.0 0.36591836 -0.39723953 0.36591836 1.0 0.37853624 -0.41093745 0.37853624 1.0 0.39115411 -0.42463536 0.39115411 1.0 0.40377199 -0.43833328 0.40377199 1.0 0.41638986 -0.45203119 0.41638986 1.0 0.42900774 -0.46572911 0.42900774 1.0 0.44162561 -0.47942702 0.44162561 1.0 0.45424349 -0.49312494 0.45424349 1.0 0.46686136 -0.50682285 0.46686136 1.0 0.47947923 -0.52052077 0.47947923 1.0 0.47947923 -0.52052077 0.47947923 1.0 0.48973962 -0.51026038 0.48973962 1.0 0.50000000 -0.50000000 0.50000000 1.0 0.50000000 -0.50000000 0.50000000 1.0 0.49904555 -0.47769864 0.49904555 1.0 0.49809109 -0.45539728 0.49809109 1.0 0.49713664 -0.43309592 0.49713664 1.0 0.49618218 -0.41079456 0.49618218 1.0 0.49522773 -0.38849320 0.49522773 1.0 0.49427327 -0.36619184 0.49427327 1.0 0.49331882 -0.34389048 0.49331882 1.0 0.49236437 -0.32158912 0.49236437 1.0 0.49140991 -0.29928776 0.49140991 1.0 0.49045546 -0.27698640 0.49045546 1.0 0.48950100 -0.25468504 0.48950100 1.0 0.48854655 -0.23238368 0.48854655 1.0 0.48759210 -0.21008232 0.48759210 1.0 0.48663764 -0.18778096 0.48663764 1.0 0.48568319 -0.16547960 0.48568319 1.0 0.48472873 -0.14317824 0.48472873 1.0 0.48377428 -0.12087688 0.48377428 1.0 0.48281982 -0.09857552 0.48281982 1.0 0.48186537 -0.07627416 0.48186537 1.0 0.48091092 -0.05397281 0.48091092 1.0 0.47995646 -0.03167145 0.47995646 1.0 0.47900201 -0.00937009 0.47900201 1.0 0.47804755 0.01293127 0.47804755 1.0 0.47709310 0.03523263 0.47709310 1.0 0.47613864 0.05753399 0.47613864 1.0 0.47518419 0.07983535 0.47518419 1.0 0.47422974 0.10213671 0.47422974 1.0 0.47327528 0.12443807 0.47327528 1.0 0.47232083 0.14673943 0.47232083 1.0 0.47136637 0.16904079 0.47136637 1.0 0.47041192 0.19134215 0.47041192 1.0 0.46945747 0.21364351 0.46945747 1.0 0.46850301 0.23594487 0.46850301 1.0 0.46754856 0.25824623 0.46754856 1.0 0.46659410 0.28054759 0.46659410 1.0 0.46563965 0.30284895 0.46563965 1.0 0.46468519 0.32515031 0.46468519 1.0 0.46373074 0.34745167 0.46373074 1.0 0.46277629 0.36975303 0.46277629 1.0 0.46182183 0.39205439 0.46182183 1.0 0.46086738 0.41435575 0.46086738 1.0 0.45991292 0.43665711 0.45991292 1.0 0.45895847 0.45895847 0.45895847 1.0 0.45895847 0.45895847 0.45895847 1.0 0.44688061 0.44688061 0.44688061 1.0 0.43480276 0.43480276 0.43480276 1.0 0.42272491 0.42272491 0.42272491 1.0 0.41064705 0.41064705 0.41064705 1.0 0.39856920 0.39856920 0.39856920 1.0 0.38649134 0.38649134 0.38649134 1.0 0.37441349 0.37441349 0.37441349 1.0 0.36233563 0.36233563 0.36233563 1.0 0.35025778 0.35025778 0.35025778 1.0 0.33817992 0.33817992 0.33817992 1.0 0.32610207 0.32610207 0.32610207 1.0 0.31402422 0.31402422 0.31402422 1.0 0.30194636 0.30194636 0.30194636 1.0 0.28986851 0.28986851 0.28986851 1.0 0.27779065 0.27779065 0.27779065 1.0 0.26571280 0.26571280 0.26571280 1.0 0.25363494 0.25363494 0.25363494 1.0 0.24155709 0.24155709 0.24155709 1.0 0.22947923 0.22947923 0.22947923 1.0 0.21740138 0.21740138 0.21740138 1.0 0.20532353 0.20532353 0.20532353 1.0 0.19324567 0.19324567 0.19324567 1.0 0.18116782 0.18116782 0.18116782 1.0 0.16908996 0.16908996 0.16908996 1.0 0.15701211 0.15701211 0.15701211 1.0 0.14493425 0.14493425 0.14493425 1.0 0.13285640 0.13285640 0.13285640 1.0 0.12077854 0.12077854 0.12077854 1.0 0.10870069 0.10870069 0.10870069 1.0 0.09662284 0.09662284 0.09662284 1.0 0.08454498 0.08454498 0.08454498 1.0 0.07246713 0.07246713 0.07246713 1.0 0.06038927 0.06038927 0.06038927 1.0 0.04831142 0.04831142 0.04831142 1.0 0.03623356 0.03623356 0.03623356 1.0 0.02415571 0.02415571 0.02415571 1.0 0.01207785 0.01207785 0.01207785 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01612903 -0.01612903 0.00000000 1.0 0.03225806 -0.03225806 0.00000000 1.0 0.04838710 -0.04838710 0.00000000 1.0 0.06451613 -0.06451613 0.00000000 1.0 0.08064516 -0.08064516 0.00000000 1.0 0.09677419 -0.09677419 0.00000000 1.0 0.11290323 -0.11290323 0.00000000 1.0 0.12903226 -0.12903226 0.00000000 1.0 0.14516129 -0.14516129 0.00000000 1.0 0.16129032 -0.16129032 0.00000000 1.0 0.17741935 -0.17741935 0.00000000 1.0 0.19354839 -0.19354839 0.00000000 1.0 0.20967742 -0.20967742 0.00000000 1.0 0.22580645 -0.22580645 0.00000000 1.0 0.24193548 -0.24193548 0.00000000 1.0 0.25806452 -0.25806452 0.00000000 1.0 0.27419355 -0.27419355 0.00000000 1.0 0.29032258 -0.29032258 0.00000000 1.0 0.30645161 -0.30645161 0.00000000 1.0 0.32258065 -0.32258065 0.00000000 1.0 0.33870968 -0.33870968 0.00000000 1.0 0.35483871 -0.35483871 0.00000000 1.0 0.37096774 -0.37096774 0.00000000 1.0 0.38709677 -0.38709677 0.00000000 1.0 0.40322581 -0.40322581 0.00000000 1.0 0.41935484 -0.41935484 0.00000000 1.0 0.43548387 -0.43548387 0.00000000 1.0 0.45161290 -0.45161290 0.00000000 1.0 0.46774194 -0.46774194 0.00000000 1.0 0.48387097 -0.48387097 0.00000000 1.0 0.50000000 -0.50000000 0.00000000 1.0 0.50000000 -0.50000000 0.00000000 1.0 0.50093276 -0.49906724 -0.02179451 1.0 0.50186552 -0.49813448 -0.04358902 1.0 0.50279829 -0.49720171 -0.06538353 1.0 0.50373105 -0.49626895 -0.08717804 1.0 0.50466381 -0.49533619 -0.10897255 1.0 0.50559657 -0.49440343 -0.13076706 1.0 0.50652933 -0.49347067 -0.15256157 1.0 0.50746210 -0.49253790 -0.17435609 1.0 0.50839486 -0.49160514 -0.19615060 1.0 0.50932762 -0.49067238 -0.21794511 1.0 0.51026038 -0.48973962 -0.23973962 1.0 0.51119314 -0.48880686 -0.26153413 1.0 0.51212591 -0.48787409 -0.28332864 1.0 0.51305867 -0.48694133 -0.30512315 1.0 0.51399143 -0.48600857 -0.32691766 1.0 0.51492419 -0.48507581 -0.34871217 1.0 0.51585696 -0.48414304 -0.37050668 1.0 0.51678972 -0.48321028 -0.39230119 1.0 0.51772248 -0.48227752 -0.41409570 1.0 0.51865524 -0.48134476 -0.43589021 1.0 0.51958800 -0.48041200 -0.45768472 1.0 0.52052077 -0.47947923 -0.47947923 1.0 0.52052077 -0.47947923 -0.47947923 1.0 0.53078115 -0.46921885 -0.46921885 1.0 0.54104153 -0.45895847 -0.45895847 1.0 0.54104153 -0.45895847 -0.45895847 1.0 0.53967348 -0.44365985 -0.44365985 1.0 0.53830543 -0.42836124 -0.42836124 1.0 0.53693738 -0.41306262 -0.41306262 1.0 0.53556933 -0.39776401 -0.39776401 1.0 0.53420128 -0.38246539 -0.38246539 1.0 0.53283322 -0.36716678 -0.36716678 1.0 0.53146517 -0.35186816 -0.35186816 1.0 0.53009712 -0.33656954 -0.33656954 1.0 0.52872907 -0.32127093 -0.32127093 1.0 0.52736102 -0.30597231 -0.30597231 1.0 0.52599297 -0.29067370 -0.29067370 1.0 0.52462492 -0.27537508 -0.27537508 1.0 0.52325687 -0.26007647 -0.26007647 1.0 0.52188882 -0.24477785 -0.24477785 1.0 0.52052077 -0.22947923 -0.22947923 1.0 0.51915271 -0.21418062 -0.21418062 1.0 0.51778466 -0.19888200 -0.19888200 1.0 0.51641661 -0.18358339 -0.18358339 1.0 0.51504856 -0.16828477 -0.16828477 1.0 0.51368051 -0.15298616 -0.15298616 1.0 0.51231246 -0.13768754 -0.13768754 1.0 0.51094441 -0.12238893 -0.12238893 1.0 0.50957636 -0.10709031 -0.10709031 1.0 0.50820831 -0.09179169 -0.09179169 1.0 0.50684026 -0.07649308 -0.07649308 1.0 0.50547220 -0.06119446 -0.06119446 1.0 0.50410415 -0.04589585 -0.04589585 1.0 0.50273610 -0.03059723 -0.03059723 1.0 0.50136805 -0.01529862 -0.01529862 1.0 0.50000000 0.00000000 -0.00000000 1.0 0.50000000 0.00000000 -0.00000000 1.0 0.50000000 -0.01612903 0.01612903 1.0 0.50000000 -0.03225806 0.03225806 1.0 0.50000000 -0.04838710 0.04838710 1.0 0.50000000 -0.06451613 0.06451613 1.0 0.50000000 -0.08064516 0.08064516 1.0 0.50000000 -0.09677419 0.09677419 1.0 0.50000000 -0.11290323 0.11290323 1.0 0.50000000 -0.12903226 0.12903226 1.0 0.50000000 -0.14516129 0.14516129 1.0 0.50000000 -0.16129032 0.16129032 1.0 0.50000000 -0.17741935 0.17741935 1.0 0.50000000 -0.19354839 0.19354839 1.0 0.50000000 -0.20967742 0.20967742 1.0 0.50000000 -0.22580645 0.22580645 1.0 0.50000000 -0.24193548 0.24193548 1.0 0.50000000 -0.25806452 0.25806452 1.0 0.50000000 -0.27419355 0.27419355 1.0 0.50000000 -0.29032258 0.29032258 1.0 0.50000000 -0.30645161 0.30645161 1.0 0.50000000 -0.32258065 0.32258065 1.0 0.50000000 -0.33870968 0.33870968 1.0 0.50000000 -0.35483871 0.35483871 1.0 0.50000000 -0.37096774 0.37096774 1.0 0.50000000 -0.38709677 0.38709677 1.0 0.50000000 -0.40322581 0.40322581 1.0 0.50000000 -0.41935484 0.41935484 1.0 0.50000000 -0.43548387 0.43548387 1.0 0.50000000 -0.45161290 0.45161290 1.0 0.50000000 -0.46774194 0.46774194 1.0 0.50000000 -0.48387097 0.48387097 1.0 0.50000000 -0.50000000 0.50000000 1.0