! Pwscf input file created with ciftopw.py ! Compound: VInO4 &control calculation = 'bands' prefix = 'VInO4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.3160141739509985 celldm(2) = 0.8635281187030595 celldm(3) = 0.8981498442938268 celldm(4) = 0.0662739004000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 12 ntyp = 3 ecutwfc = 48.00000000 ecutrho = 646.00000000 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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF In 114.8180 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF V 50.9415 V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 294 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.01515152 1.0 0.00000000 0.00000000 0.03030303 1.0 0.00000000 0.00000000 0.04545455 1.0 0.00000000 0.00000000 0.06060606 1.0 0.00000000 0.00000000 0.07575758 1.0 0.00000000 0.00000000 0.09090909 1.0 0.00000000 0.00000000 0.10606061 1.0 0.00000000 0.00000000 0.12121212 1.0 0.00000000 0.00000000 0.13636364 1.0 0.00000000 0.00000000 0.15151515 1.0 0.00000000 0.00000000 0.16666667 1.0 0.00000000 0.00000000 0.18181818 1.0 0.00000000 0.00000000 0.19696970 1.0 0.00000000 0.00000000 0.21212121 1.0 0.00000000 0.00000000 0.22727273 1.0 0.00000000 0.00000000 0.24242424 1.0 0.00000000 0.00000000 0.25757576 1.0 0.00000000 0.00000000 0.27272727 1.0 0.00000000 0.00000000 0.28787879 1.0 0.00000000 0.00000000 0.30303030 1.0 0.00000000 0.00000000 0.31818182 1.0 0.00000000 0.00000000 0.33333333 1.0 0.00000000 0.00000000 0.34848485 1.0 0.00000000 0.00000000 0.36363636 1.0 0.00000000 0.00000000 0.37878788 1.0 0.00000000 0.00000000 0.39393939 1.0 0.00000000 0.00000000 0.40909091 1.0 0.00000000 0.00000000 0.42424242 1.0 0.00000000 0.00000000 0.43939394 1.0 0.00000000 0.00000000 0.45454545 1.0 0.00000000 0.00000000 0.46969697 1.0 0.00000000 0.00000000 0.48484848 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.01469393 0.50101287 1.0 0.00000000 0.02938785 0.50202574 1.0 0.00000000 0.04408178 0.50303860 1.0 0.00000000 0.05877571 0.50405147 1.0 0.00000000 0.07346963 0.50506434 1.0 0.00000000 0.08816356 0.50607721 1.0 0.00000000 0.10285749 0.50709007 1.0 0.00000000 0.11755141 0.50810294 1.0 0.00000000 0.13224534 0.50911581 1.0 0.00000000 0.14693927 0.51012868 1.0 0.00000000 0.16163320 0.51114154 1.0 0.00000000 0.17632712 0.51215441 1.0 0.00000000 0.19102105 0.51316728 1.0 0.00000000 0.20571498 0.51418015 1.0 0.00000000 0.22040890 0.51519302 1.0 0.00000000 0.23510283 0.51620588 1.0 0.00000000 0.24979676 0.51721875 1.0 0.00000000 0.26449068 0.51823162 1.0 0.00000000 0.27918461 0.51924449 1.0 0.00000000 0.29387854 0.52025735 1.0 0.00000000 0.30857246 0.52127022 1.0 0.00000000 0.32326639 0.52228309 1.0 0.00000000 0.33796032 0.52329596 1.0 0.00000000 0.35265424 0.52430882 1.0 0.00000000 0.36734817 0.52532169 1.0 0.00000000 0.38204210 0.52633456 1.0 0.00000000 0.39673602 0.52734743 1.0 0.00000000 0.41142995 0.52836030 1.0 0.00000000 0.42612388 0.52937316 1.0 0.00000000 0.44081780 0.53038603 1.0 0.00000000 0.45551173 0.53139890 1.0 0.00000000 0.47020566 0.53241177 1.0 0.00000000 0.47020566 0.53241177 1.0 0.00000000 0.48013711 0.52160784 1.0 0.00000000 0.49006855 0.51080392 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.01724138 0.50000000 0.50000000 1.0 0.03448276 0.50000000 0.50000000 1.0 0.05172414 0.50000000 0.50000000 1.0 0.06896552 0.50000000 0.50000000 1.0 0.08620690 0.50000000 0.50000000 1.0 0.10344828 0.50000000 0.50000000 1.0 0.12068966 0.50000000 0.50000000 1.0 0.13793103 0.50000000 0.50000000 1.0 0.15517241 0.50000000 0.50000000 1.0 0.17241379 0.50000000 0.50000000 1.0 0.18965517 0.50000000 0.50000000 1.0 0.20689655 0.50000000 0.50000000 1.0 0.22413793 0.50000000 0.50000000 1.0 0.24137931 0.50000000 0.50000000 1.0 0.25862069 0.50000000 0.50000000 1.0 0.27586207 0.50000000 0.50000000 1.0 0.29310345 0.50000000 0.50000000 1.0 0.31034483 0.50000000 0.50000000 1.0 0.32758621 0.50000000 0.50000000 1.0 0.34482759 0.50000000 0.50000000 1.0 0.36206897 0.50000000 0.50000000 1.0 0.37931034 0.50000000 0.50000000 1.0 0.39655172 0.50000000 0.50000000 1.0 0.41379310 0.50000000 0.50000000 1.0 0.43103448 0.50000000 0.50000000 1.0 0.44827586 0.50000000 0.50000000 1.0 0.46551724 0.50000000 0.50000000 1.0 0.48275862 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50993145 0.48919608 1.0 0.50000000 0.51986289 0.47839216 1.0 0.50000000 0.52979434 0.46758823 1.0 0.50000000 0.52979434 0.46758823 1.0 0.50000000 0.52880120 0.45200196 1.0 0.50000000 0.52780805 0.43641568 1.0 0.50000000 0.52681491 0.42082941 1.0 0.50000000 0.52582176 0.40524314 1.0 0.50000000 0.52482862 0.38965686 1.0 0.50000000 0.52383547 0.37407059 1.0 0.50000000 0.52284233 0.35848431 1.0 0.50000000 0.52184918 0.34289804 1.0 0.50000000 0.52085604 0.32731176 1.0 0.50000000 0.51986289 0.31172549 1.0 0.50000000 0.51886975 0.29613921 1.0 0.50000000 0.51787660 0.28055294 1.0 0.50000000 0.51688346 0.26496667 1.0 0.50000000 0.51589032 0.24938039 1.0 0.50000000 0.51489717 0.23379412 1.0 0.50000000 0.51390403 0.21820784 1.0 0.50000000 0.51291088 0.20262157 1.0 0.50000000 0.51191774 0.18703529 1.0 0.50000000 0.51092459 0.17144902 1.0 0.50000000 0.50993145 0.15586274 1.0 0.50000000 0.50893830 0.14027647 1.0 0.50000000 0.50794516 0.12469020 1.0 0.50000000 0.50695201 0.10910392 1.0 0.50000000 0.50595887 0.09351765 1.0 0.50000000 0.50496572 0.07793137 1.0 0.50000000 0.50397258 0.06234510 1.0 0.50000000 0.50297943 0.04675882 1.0 0.50000000 0.50198629 0.03117255 1.0 0.50000000 0.50099314 0.01558627 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.48275862 0.50000000 0.00000000 1.0 0.46551724 0.50000000 0.00000000 1.0 0.44827586 0.50000000 0.00000000 1.0 0.43103448 0.50000000 0.00000000 1.0 0.41379310 0.50000000 0.00000000 1.0 0.39655172 0.50000000 0.00000000 1.0 0.37931034 0.50000000 0.00000000 1.0 0.36206897 0.50000000 0.00000000 1.0 0.34482759 0.50000000 0.00000000 1.0 0.32758621 0.50000000 0.00000000 1.0 0.31034483 0.50000000 0.00000000 1.0 0.29310345 0.50000000 0.00000000 1.0 0.27586207 0.50000000 0.00000000 1.0 0.25862069 0.50000000 0.00000000 1.0 0.24137931 0.50000000 0.00000000 1.0 0.22413793 0.50000000 0.00000000 1.0 0.20689655 0.50000000 0.00000000 1.0 0.18965517 0.50000000 0.00000000 1.0 0.17241379 0.50000000 0.00000000 1.0 0.15517241 0.50000000 0.00000000 1.0 0.13793103 0.50000000 0.00000000 1.0 0.12068966 0.50000000 0.00000000 1.0 0.10344828 0.50000000 0.00000000 1.0 0.08620690 0.50000000 0.00000000 1.0 0.06896552 0.50000000 0.00000000 1.0 0.05172414 0.50000000 0.00000000 1.0 0.03448276 0.50000000 0.00000000 1.0 0.01724138 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50099314 0.01558627 1.0 0.00000000 0.50198629 0.03117255 1.0 0.00000000 0.50297943 0.04675882 1.0 0.00000000 0.50397258 0.06234510 1.0 0.00000000 0.50496572 0.07793137 1.0 0.00000000 0.50595887 0.09351765 1.0 0.00000000 0.50695201 0.10910392 1.0 0.00000000 0.50794516 0.12469020 1.0 0.00000000 0.50893830 0.14027647 1.0 0.00000000 0.50993145 0.15586274 1.0 0.00000000 0.51092459 0.17144902 1.0 0.00000000 0.51191774 0.18703529 1.0 0.00000000 0.51291088 0.20262157 1.0 0.00000000 0.51390403 0.21820784 1.0 0.00000000 0.51489717 0.23379412 1.0 0.00000000 0.51589032 0.24938039 1.0 0.00000000 0.51688346 0.26496667 1.0 0.00000000 0.51787660 0.28055294 1.0 0.00000000 0.51886975 0.29613921 1.0 0.00000000 0.51986289 0.31172549 1.0 0.00000000 0.52085604 0.32731176 1.0 0.00000000 0.52184918 0.34289804 1.0 0.00000000 0.52284233 0.35848431 1.0 0.00000000 0.52383547 0.37407059 1.0 0.00000000 0.52482862 0.38965686 1.0 0.00000000 0.52582176 0.40524314 1.0 0.00000000 0.52681491 0.42082941 1.0 0.00000000 0.52780805 0.43641568 1.0 0.00000000 0.52880120 0.45200196 1.0 0.00000000 0.52979434 0.46758823 1.0 0.50000000 0.47020566 0.53241177 1.0 0.50000000 0.45551173 0.53139890 1.0 0.50000000 0.44081780 0.53038603 1.0 0.50000000 0.42612388 0.52937316 1.0 0.50000000 0.41142995 0.52836030 1.0 0.50000000 0.39673602 0.52734743 1.0 0.50000000 0.38204210 0.52633456 1.0 0.50000000 0.36734817 0.52532169 1.0 0.50000000 0.35265424 0.52430882 1.0 0.50000000 0.33796032 0.52329596 1.0 0.50000000 0.32326639 0.52228309 1.0 0.50000000 0.30857246 0.52127022 1.0 0.50000000 0.29387854 0.52025735 1.0 0.50000000 0.27918461 0.51924449 1.0 0.50000000 0.26449068 0.51823162 1.0 0.50000000 0.24979676 0.51721875 1.0 0.50000000 0.23510283 0.51620588 1.0 0.50000000 0.22040890 0.51519302 1.0 0.50000000 0.20571498 0.51418015 1.0 0.50000000 0.19102105 0.51316728 1.0 0.50000000 0.17632712 0.51215441 1.0 0.50000000 0.16163320 0.51114154 1.0 0.50000000 0.14693927 0.51012868 1.0 0.50000000 0.13224534 0.50911581 1.0 0.50000000 0.11755141 0.50810294 1.0 0.50000000 0.10285749 0.50709007 1.0 0.50000000 0.08816356 0.50607721 1.0 0.50000000 0.07346963 0.50506434 1.0 0.50000000 0.05877571 0.50405147 1.0 0.50000000 0.04408178 0.50303860 1.0 0.50000000 0.02938785 0.50202574 1.0 0.50000000 0.01469393 0.50101287 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.48484848 1.0 0.50000000 0.00000000 0.46969697 1.0 0.50000000 0.00000000 0.45454545 1.0 0.50000000 0.00000000 0.43939394 1.0 0.50000000 0.00000000 0.42424242 1.0 0.50000000 0.00000000 0.40909091 1.0 0.50000000 0.00000000 0.39393939 1.0 0.50000000 0.00000000 0.37878788 1.0 0.50000000 0.00000000 0.36363636 1.0 0.50000000 0.00000000 0.34848485 1.0 0.50000000 0.00000000 0.33333333 1.0 0.50000000 0.00000000 0.31818182 1.0 0.50000000 0.00000000 0.30303030 1.0 0.50000000 0.00000000 0.28787879 1.0 0.50000000 0.00000000 0.27272727 1.0 0.50000000 0.00000000 0.25757576 1.0 0.50000000 0.00000000 0.24242424 1.0 0.50000000 0.00000000 0.22727273 1.0 0.50000000 0.00000000 0.21212121 1.0 0.50000000 0.00000000 0.19696970 1.0 0.50000000 0.00000000 0.18181818 1.0 0.50000000 0.00000000 0.16666667 1.0 0.50000000 0.00000000 0.15151515 1.0 0.50000000 0.00000000 0.13636364 1.0 0.50000000 0.00000000 0.12121212 1.0 0.50000000 0.00000000 0.10606061 1.0 0.50000000 0.00000000 0.09090909 1.0 0.50000000 0.00000000 0.07575758 1.0 0.50000000 0.00000000 0.06060606 1.0 0.50000000 0.00000000 0.04545455 1.0 0.50000000 0.00000000 0.03030303 1.0 0.50000000 0.00000000 0.01515152 1.0 0.50000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01724138 0.00000000 0.50000000 1.0 0.03448276 0.00000000 0.50000000 1.0 0.05172414 0.00000000 0.50000000 1.0 0.06896552 0.00000000 0.50000000 1.0 0.08620690 0.00000000 0.50000000 1.0 0.10344828 0.00000000 0.50000000 1.0 0.12068966 0.00000000 0.50000000 1.0 0.13793103 0.00000000 0.50000000 1.0 0.15517241 0.00000000 0.50000000 1.0 0.17241379 0.00000000 0.50000000 1.0 0.18965517 0.00000000 0.50000000 1.0 0.20689655 0.00000000 0.50000000 1.0 0.22413793 0.00000000 0.50000000 1.0 0.24137931 0.00000000 0.50000000 1.0 0.25862069 0.00000000 0.50000000 1.0 0.27586207 0.00000000 0.50000000 1.0 0.29310345 0.00000000 0.50000000 1.0 0.31034483 0.00000000 0.50000000 1.0 0.32758621 0.00000000 0.50000000 1.0 0.34482759 0.00000000 0.50000000 1.0 0.36206897 0.00000000 0.50000000 1.0 0.37931034 0.00000000 0.50000000 1.0 0.39655172 0.00000000 0.50000000 1.0 0.41379310 0.00000000 0.50000000 1.0 0.43103448 0.00000000 0.50000000 1.0 0.44827586 0.00000000 0.50000000 1.0 0.46551724 0.00000000 0.50000000 1.0 0.48275862 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0