! Pwscf input file created with pymatgen.py ! Compound: Cu2SnTe3 &control calculation = 'bands' prefix = 'Cu2SnTe3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.9977175972606460 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.8335352599548841 celldm(5) = -0.6672190863610685 celldm(6) = 0.5007543463159526 nat = 6 ntyp = 3 ecutwfc = 48.00000000 ecutrho = 250.00000000 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 Sn 118.7100 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Te 127.6000 Te_MT_PBE.UPF Cu 63.5460 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 330 0.00000000 0.00000000 0.00000000 1.0 -0.00677391 0.00677391 0.00677391 1.0 -0.01354781 0.01354781 0.01354781 1.0 -0.02032172 0.02032172 0.02032172 1.0 -0.02709563 0.02709563 0.02709563 1.0 -0.03386953 0.03386953 0.03386953 1.0 -0.04064344 0.04064344 0.04064344 1.0 -0.04741735 0.04741735 0.04741735 1.0 -0.05419125 0.05419125 0.05419125 1.0 -0.06096516 0.06096516 0.06096516 1.0 -0.06773907 0.06773907 0.06773907 1.0 -0.07451297 0.07451297 0.07451297 1.0 -0.08128688 0.08128688 0.08128688 1.0 -0.08806079 0.08806079 0.08806079 1.0 -0.09483469 0.09483469 0.09483469 1.0 -0.10160860 0.10160860 0.10160860 1.0 -0.10838251 0.10838251 0.10838251 1.0 -0.11515642 0.11515642 0.11515642 1.0 -0.12193032 0.12193032 0.12193032 1.0 -0.12870423 0.12870423 0.12870423 1.0 -0.13547814 0.13547814 0.13547814 1.0 -0.14225204 0.14225204 0.14225204 1.0 -0.14902595 0.14902595 0.14902595 1.0 -0.15579986 0.15579986 0.15579986 1.0 -0.16257376 0.16257376 0.16257376 1.0 -0.16934767 0.16934767 0.16934767 1.0 -0.17612158 0.17612158 0.17612158 1.0 -0.18289548 0.18289548 0.18289548 1.0 -0.18966939 0.18966939 0.18966939 1.0 -0.19644330 0.19644330 0.19644330 1.0 -0.20321720 0.20321720 0.20321720 1.0 -0.20999111 0.20999111 0.20999111 1.0 -0.21676502 0.21676502 0.21676502 1.0 -0.22353892 0.22353892 0.22353892 1.0 -0.23031283 0.23031283 0.23031283 1.0 -0.23708674 0.23708674 0.23708674 1.0 -0.24386064 0.24386064 0.24386064 1.0 -0.25063455 0.25063455 0.25063455 1.0 -0.25740846 0.25740846 0.25740846 1.0 -0.26418236 0.26418236 0.26418236 1.0 -0.27095627 0.27095627 0.27095627 1.0 -0.27773018 0.27773018 0.27773018 1.0 -0.27773018 0.27773018 0.27773018 1.0 -0.26846521 0.26846521 0.28699515 1.0 -0.25920024 0.25920024 0.29626012 1.0 -0.24993526 0.24993526 0.30552509 1.0 -0.24067029 0.24067029 0.31479006 1.0 -0.23140532 0.23140532 0.32405503 1.0 -0.22214035 0.22214035 0.33332000 1.0 -0.21287538 0.21287538 0.34258498 1.0 -0.20361041 0.20361041 0.35184995 1.0 -0.19434544 0.19434544 0.36111492 1.0 -0.18508047 0.18508047 0.37037989 1.0 -0.17581550 0.17581550 0.37964486 1.0 -0.16655052 0.16655052 0.38890983 1.0 -0.15728555 0.15728555 0.39817480 1.0 -0.14802058 0.14802058 0.40743977 1.0 -0.13875561 0.13875561 0.41670474 1.0 -0.12949064 0.12949064 0.42596972 1.0 -0.12022567 0.12022567 0.43523469 1.0 -0.11096070 0.11096070 0.44449966 1.0 -0.10169573 0.10169573 0.45376463 1.0 -0.09243076 0.09243076 0.46302960 1.0 -0.08316579 0.08316579 0.47229457 1.0 -0.08316579 0.08316579 0.47229457 1.0 -0.07277006 0.07277006 0.47575775 1.0 -0.06237434 0.06237434 0.47922093 1.0 -0.05197862 0.05197862 0.48268411 1.0 -0.04158289 0.04158289 0.48614729 1.0 -0.03118717 0.03118717 0.48961046 1.0 -0.02079145 0.02079145 0.49307364 1.0 -0.01039572 0.01039572 0.49653682 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01923077 0.01923077 0.48076923 1.0 0.03846154 0.03846154 0.46153846 1.0 0.05769231 0.05769231 0.44230769 1.0 0.07692308 0.07692308 0.42307692 1.0 0.09615385 0.09615385 0.40384615 1.0 0.11538462 0.11538462 0.38461538 1.0 0.13461538 0.13461538 0.36538462 1.0 0.15384615 0.15384615 0.34615385 1.0 0.17307692 0.17307692 0.32692308 1.0 0.19230769 0.19230769 0.30769231 1.0 0.21153846 0.21153846 0.28846154 1.0 0.23076923 0.23076923 0.26923077 1.0 0.25000000 0.25000000 0.25000000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.24038462 0.25961538 0.24038462 1.0 0.23076923 0.26923077 0.23076923 1.0 0.22115385 0.27884615 0.22115385 1.0 0.21153846 0.28846154 0.21153846 1.0 0.20192308 0.29807692 0.20192308 1.0 0.19230769 0.30769231 0.19230769 1.0 0.18269231 0.31730769 0.18269231 1.0 0.17307692 0.32692308 0.17307692 1.0 0.16346154 0.33653846 0.16346154 1.0 0.15384615 0.34615385 0.15384615 1.0 0.14423077 0.35576923 0.14423077 1.0 0.13461538 0.36538462 0.13461538 1.0 0.12500000 0.37500000 0.12500000 1.0 0.11538462 0.38461538 0.11538462 1.0 0.10576923 0.39423077 0.10576923 1.0 0.09615385 0.40384615 0.09615385 1.0 0.08653846 0.41346154 0.08653846 1.0 0.07692308 0.42307692 0.07692308 1.0 0.06730769 0.43269231 0.06730769 1.0 0.05769231 0.44230769 0.05769231 1.0 0.04807692 0.45192308 0.04807692 1.0 0.03846154 0.46153846 0.03846154 1.0 0.02884615 0.47115385 0.02884615 1.0 0.01923077 0.48076923 0.01923077 1.0 0.00961538 0.49038462 0.00961538 1.0 -0.00000000 0.50000000 0.00000000 1.0 -0.00000000 0.50000000 0.00000000 1.0 0.02136386 0.51709768 -0.02136386 1.0 0.04272772 0.53419536 -0.04272772 1.0 0.06409158 0.55129304 -0.06409158 1.0 0.08545544 0.56839071 -0.08545544 1.0 0.10681930 0.58548839 -0.10681930 1.0 0.12818316 0.60258607 -0.12818316 1.0 0.14954702 0.61968375 -0.14954702 1.0 0.17091088 0.63678143 -0.17091088 1.0 0.19227474 0.65387911 -0.19227474 1.0 0.21363860 0.67097679 -0.21363860 1.0 0.23500246 0.68807446 -0.23500246 1.0 0.25636632 0.70517214 -0.25636632 1.0 0.27773018 0.72226982 -0.27773018 1.0 0.27773018 0.72226982 -0.27773018 1.0 0.28446563 0.71553437 -0.28446563 1.0 0.29120108 0.70879892 -0.29120108 1.0 0.29793653 0.70206347 -0.29793653 1.0 0.30467197 0.69532803 -0.30467197 1.0 0.31140742 0.68859258 -0.31140742 1.0 0.31814287 0.68185713 -0.31814287 1.0 0.32487832 0.67512168 -0.32487832 1.0 0.33161377 0.66838623 -0.33161377 1.0 0.33834922 0.66165078 -0.33834922 1.0 0.34508467 0.65491533 -0.34508467 1.0 0.35182012 0.64817988 -0.35182012 1.0 0.35855557 0.64144443 -0.35855557 1.0 0.36529102 0.63470898 -0.36529102 1.0 0.37202647 0.62797353 -0.37202647 1.0 0.37876192 0.62123808 -0.37876192 1.0 0.38549736 0.61450264 -0.38549736 1.0 0.39223281 0.60776719 -0.39223281 1.0 0.39896826 0.60103174 -0.39896826 1.0 0.40570371 0.59429629 -0.40570371 1.0 0.41243916 0.58756084 -0.41243916 1.0 0.41917461 0.58082539 -0.41917461 1.0 0.42591006 0.57408994 -0.42591006 1.0 0.43264551 0.56735449 -0.43264551 1.0 0.43938096 0.56061904 -0.43938096 1.0 0.44611641 0.55388359 -0.44611641 1.0 0.45285186 0.54714814 -0.45285186 1.0 0.45958731 0.54041269 -0.45958731 1.0 0.46632275 0.53367725 -0.46632275 1.0 0.47305820 0.52694180 -0.47305820 1.0 0.47979365 0.52020635 -0.47979365 1.0 0.48652910 0.51347090 -0.48652910 1.0 0.49326455 0.50673545 -0.49326455 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.48000000 0.48000000 -0.48000000 1.0 0.46000000 0.46000000 -0.46000000 1.0 0.44000000 0.44000000 -0.44000000 1.0 0.42000000 0.42000000 -0.42000000 1.0 0.40000000 0.40000000 -0.40000000 1.0 0.38000000 0.38000000 -0.38000000 1.0 0.36000000 0.36000000 -0.36000000 1.0 0.34000000 0.34000000 -0.34000000 1.0 0.32000000 0.32000000 -0.32000000 1.0 0.30000000 0.30000000 -0.30000000 1.0 0.28000000 0.28000000 -0.28000000 1.0 0.26000000 0.26000000 -0.26000000 1.0 0.24000000 0.24000000 -0.24000000 1.0 0.22000000 0.22000000 -0.22000000 1.0 0.20000000 0.20000000 -0.20000000 1.0 0.18000000 0.18000000 -0.18000000 1.0 0.16000000 0.16000000 -0.16000000 1.0 0.14000000 0.14000000 -0.14000000 1.0 0.12000000 0.12000000 -0.12000000 1.0 0.10000000 0.10000000 -0.10000000 1.0 0.08000000 0.08000000 -0.08000000 1.0 0.06000000 0.06000000 -0.06000000 1.0 0.04000000 0.04000000 -0.04000000 1.0 0.02000000 0.02000000 -0.02000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00954486 -0.00954486 0.00954486 1.0 0.01908973 -0.01908973 0.01908973 1.0 0.02863459 -0.02863459 0.02863459 1.0 0.03817945 -0.03817945 0.03817945 1.0 0.04772431 -0.04772431 0.04772431 1.0 0.05726918 -0.05726918 0.05726918 1.0 0.06681404 -0.06681404 0.06681404 1.0 0.07635890 -0.07635890 0.07635890 1.0 0.08590376 -0.08590376 0.08590376 1.0 0.09544863 -0.09544863 0.09544863 1.0 0.10499349 -0.10499349 0.10499349 1.0 0.11453835 -0.11453835 0.11453835 1.0 0.12408322 -0.12408322 0.12408322 1.0 0.13362808 -0.13362808 0.13362808 1.0 0.14317294 -0.14317294 0.14317294 1.0 0.15271780 -0.15271780 0.15271780 1.0 0.16226267 -0.16226267 0.16226267 1.0 0.17180753 -0.17180753 0.17180753 1.0 0.18135239 -0.18135239 0.18135239 1.0 0.19089725 -0.19089725 0.19089725 1.0 0.20044212 -0.20044212 0.20044212 1.0 0.20998698 -0.20998698 0.20998698 1.0 0.21953184 -0.21953184 0.21953184 1.0 0.22907671 -0.22907671 0.22907671 1.0 0.23862157 -0.23862157 0.23862157 1.0 0.24816643 -0.24816643 0.24816643 1.0 0.25771129 -0.25771129 0.25771129 1.0 0.26725616 -0.26725616 0.26725616 1.0 0.27680102 -0.27680102 0.27680102 1.0 0.28634588 -0.28634588 0.28634588 1.0 0.29589074 -0.29589074 0.29589074 1.0 0.30543561 -0.30543561 0.30543561 1.0 0.30543561 -0.30543561 0.30543561 1.0 0.31933306 -0.28361878 0.28361878 1.0 0.33323052 -0.26180195 0.26180195 1.0 0.34712798 -0.23998512 0.23998512 1.0 0.36102543 -0.21816829 0.21816829 1.0 0.37492289 -0.19635146 0.19635146 1.0 0.38882035 -0.17453463 0.17453463 1.0 0.40271780 -0.15271780 0.15271780 1.0 0.41661526 -0.13090097 0.13090097 1.0 0.43051272 -0.10908415 0.10908415 1.0 0.44441017 -0.08726732 0.08726732 1.0 0.45830763 -0.06545049 0.06545049 1.0 0.47220509 -0.04363366 0.04363366 1.0 0.48610254 -0.02181683 0.02181683 1.0 0.50000000 0.00000000 -0.00000000 1.0 0.50000000 0.00000000 -0.00000000 1.0 0.49324324 0.00675676 0.00675676 1.0 0.48648649 0.01351351 0.01351351 1.0 0.47972973 0.02027027 0.02027027 1.0 0.47297297 0.02702703 0.02702703 1.0 0.46621622 0.03378378 0.03378378 1.0 0.45945946 0.04054054 0.04054054 1.0 0.45270270 0.04729730 0.04729730 1.0 0.44594595 0.05405405 0.05405405 1.0 0.43918919 0.06081081 0.06081081 1.0 0.43243243 0.06756757 0.06756757 1.0 0.42567568 0.07432432 0.07432432 1.0 0.41891892 0.08108108 0.08108108 1.0 0.41216216 0.08783784 0.08783784 1.0 0.40540541 0.09459459 0.09459459 1.0 0.39864865 0.10135135 0.10135135 1.0 0.39189189 0.10810811 0.10810811 1.0 0.38513514 0.11486486 0.11486486 1.0 0.37837838 0.12162162 0.12162162 1.0 0.37162162 0.12837838 0.12837838 1.0 0.36486486 0.13513514 0.13513514 1.0 0.35810811 0.14189189 0.14189189 1.0 0.35135135 0.14864865 0.14864865 1.0 0.34459459 0.15540541 0.15540541 1.0 0.33783784 0.16216216 0.16216216 1.0 0.33108108 0.16891892 0.16891892 1.0 0.32432432 0.17567568 0.17567568 1.0 0.31756757 0.18243243 0.18243243 1.0 0.31081081 0.18918919 0.18918919 1.0 0.30405405 0.19594595 0.19594595 1.0 0.29729730 0.20270270 0.20270270 1.0 0.29054054 0.20945946 0.20945946 1.0 0.28378378 0.21621622 0.21621622 1.0 0.27702703 0.22297297 0.22297297 1.0 0.27027027 0.22972973 0.22972973 1.0 0.26351351 0.23648649 0.23648649 1.0 0.25675676 0.24324324 0.24324324 1.0 0.25000000 0.25000000 0.25000000 1.0 0.08316579 -0.08316579 0.52770543 1.0 0.08990123 -0.08990123 0.52096998 1.0 0.09663668 -0.09663668 0.51423453 1.0 0.10337213 -0.10337213 0.50749908 1.0 0.11010758 -0.11010758 0.50076363 1.0 0.11684303 -0.11684303 0.49402818 1.0 0.12357848 -0.12357848 0.48729273 1.0 0.13031393 -0.13031393 0.48055729 1.0 0.13704938 -0.13704938 0.47382184 1.0 0.14378483 -0.14378483 0.46708639 1.0 0.15052028 -0.15052028 0.46035094 1.0 0.15725573 -0.15725573 0.45361549 1.0 0.16399117 -0.16399117 0.44688004 1.0 0.17072662 -0.17072662 0.44014459 1.0 0.17746207 -0.17746207 0.43340914 1.0 0.18419752 -0.18419752 0.42667369 1.0 0.19093297 -0.19093297 0.41993824 1.0 0.19766842 -0.19766842 0.41320279 1.0 0.20440387 -0.20440387 0.40646734 1.0 0.21113932 -0.21113932 0.39973190 1.0 0.21787477 -0.21787477 0.39299645 1.0 0.22461022 -0.22461022 0.38626100 1.0 0.23134567 -0.23134567 0.37952555 1.0 0.23808112 -0.23808112 0.37279010 1.0 0.24481656 -0.24481656 0.36605465 1.0 0.25155201 -0.25155201 0.35931920 1.0 0.25828746 -0.25828746 0.35258375 1.0 0.26502291 -0.26502291 0.34584830 1.0 0.27175836 -0.27175836 0.33911285 1.0 0.27849381 -0.27849381 0.33237740 1.0 0.28522926 -0.28522926 0.32564195 1.0 0.29196471 -0.29196471 0.31890651 1.0 0.29870016 -0.29870016 0.31217106 1.0 0.30543561 -0.30543561 0.30543561 1.0 0.69456439 0.30543561 -0.30543561 1.0 0.68529942 0.31470058 -0.31470058 1.0 0.67603445 0.32396555 -0.32396555 1.0 0.66676948 0.33323052 -0.33323052 1.0 0.65750451 0.34249549 -0.34249549 1.0 0.64823954 0.35176046 -0.35176046 1.0 0.63897457 0.36102543 -0.36102543 1.0 0.62970960 0.37029040 -0.37029040 1.0 0.62044462 0.37955538 -0.37955538 1.0 0.61117965 0.38882035 -0.38882035 1.0 0.60191468 0.39808532 -0.39808532 1.0 0.59264971 0.40735029 -0.40735029 1.0 0.58338474 0.41661526 -0.41661526 1.0 0.57411977 0.42588023 -0.42588023 1.0 0.56485480 0.43514520 -0.43514520 1.0 0.55558983 0.44441017 -0.44441017 1.0 0.54632486 0.45367514 -0.45367514 1.0 0.53705988 0.46294012 -0.46294012 1.0 0.52779491 0.47220509 -0.47220509 1.0 0.51852994 0.48147006 -0.48147006 1.0 0.50926497 0.49073503 -0.49073503 1.0 0.50000000 0.50000000 -0.50000000 1.0