! Pwscf input file created with ciftopw.py ! Compound: FeSi(CuSe2)2 &control calculation = 'bands' prefix = 'FeSixCuSe2x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.7296297597069596 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.6607142803032453 celldm(5) = -0.6607142803032453 celldm(6) = 0.3214285606064902 nat = 8 ntyp = 4 ecutwfc = 46.00000000 ecutrho = 238.00000000 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 Fe 55.8450 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF Se 78.9600 Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cu 63.5460 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Si 28.0855 Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 281 0.00000000 0.00000000 0.00000000 1.0 -0.00000000 -0.00000000 0.01219512 1.0 -0.00000000 -0.00000000 0.02439024 1.0 -0.00000000 -0.00000000 0.03658537 1.0 -0.00000000 -0.00000000 0.04878049 1.0 -0.00000000 -0.00000000 0.06097561 1.0 -0.00000000 -0.00000000 0.07317073 1.0 -0.00000000 -0.00000000 0.08536585 1.0 -0.00000000 -0.00000000 0.09756098 1.0 -0.00000000 -0.00000000 0.10975610 1.0 -0.00000000 -0.00000000 0.12195122 1.0 -0.00000000 -0.00000000 0.13414634 1.0 -0.00000000 -0.00000000 0.14634146 1.0 -0.00000000 -0.00000000 0.15853659 1.0 -0.00000000 -0.00000000 0.17073171 1.0 -0.00000000 -0.00000000 0.18292683 1.0 -0.00000000 -0.00000000 0.19512195 1.0 -0.00000000 -0.00000000 0.20731707 1.0 -0.00000000 -0.00000000 0.21951220 1.0 -0.00000000 -0.00000000 0.23170732 1.0 -0.00000000 -0.00000000 0.24390244 1.0 -0.00000000 -0.00000000 0.25609756 1.0 -0.00000000 -0.00000000 0.26829268 1.0 -0.00000000 -0.00000000 0.28048780 1.0 -0.00000000 -0.00000000 0.29268293 1.0 -0.00000000 -0.00000000 0.30487805 1.0 -0.00000000 -0.00000000 0.31707317 1.0 -0.00000000 -0.00000000 0.32926829 1.0 -0.00000000 -0.00000000 0.34146341 1.0 -0.00000000 -0.00000000 0.35365854 1.0 -0.00000000 -0.00000000 0.36585366 1.0 -0.00000000 -0.00000000 0.37804878 1.0 -0.00000000 -0.00000000 0.39024390 1.0 -0.00000000 -0.00000000 0.40243902 1.0 -0.00000000 -0.00000000 0.41463415 1.0 -0.00000000 -0.00000000 0.42682927 1.0 -0.00000000 -0.00000000 0.43902439 1.0 -0.00000000 -0.00000000 0.45121951 1.0 -0.00000000 -0.00000000 0.46341463 1.0 -0.00000000 -0.00000000 0.47560976 1.0 -0.00000000 -0.00000000 0.48780488 1.0 -0.00000000 -0.00000000 0.50000000 1.0 -0.00000000 -0.00000000 0.50000000 1.0 -0.01167076 0.01167076 0.50000000 1.0 -0.02334152 0.02334152 0.50000000 1.0 -0.03501229 0.03501229 0.50000000 1.0 -0.04668305 0.04668305 0.50000000 1.0 -0.05835381 0.05835381 0.50000000 1.0 -0.07002457 0.07002457 0.50000000 1.0 -0.08169533 0.08169533 0.50000000 1.0 -0.09336610 0.09336610 0.50000000 1.0 -0.10503686 0.10503686 0.50000000 1.0 -0.11670762 0.11670762 0.50000000 1.0 -0.12837838 0.12837838 0.50000000 1.0 -0.12837838 0.12837838 0.50000000 1.0 -0.13682433 0.13682433 0.49155405 1.0 -0.14527027 0.14527027 0.48310811 1.0 -0.15371622 0.15371622 0.47466216 1.0 -0.16216216 0.16216216 0.46621622 1.0 -0.17060811 0.17060811 0.45777027 1.0 -0.17905406 0.17905406 0.44932432 1.0 -0.18750000 0.18750000 0.44087838 1.0 -0.19594595 0.19594595 0.43243243 1.0 -0.20439189 0.20439189 0.42398649 1.0 -0.21283784 0.21283784 0.41554054 1.0 -0.22128379 0.22128379 0.40709460 1.0 -0.22972973 0.22972973 0.39864865 1.0 -0.23817568 0.23817568 0.39020270 1.0 -0.24662162 0.24662162 0.38175676 1.0 -0.25506757 0.25506757 0.37331081 1.0 -0.26351352 0.26351352 0.36486487 1.0 -0.27195946 0.27195946 0.35641892 1.0 -0.28040541 0.28040541 0.34797297 1.0 -0.28885135 0.28885135 0.33952703 1.0 -0.29729730 0.29729730 0.33108108 1.0 -0.30574324 0.30574324 0.32263514 1.0 -0.31418919 0.31418919 0.31418919 1.0 -0.31418919 0.31418919 0.31418919 1.0 -0.30546171 0.30546171 0.30546171 1.0 -0.29673424 0.29673424 0.29673424 1.0 -0.28800676 0.28800676 0.28800676 1.0 -0.27927928 0.27927928 0.27927928 1.0 -0.27055180 0.27055180 0.27055180 1.0 -0.26182433 0.26182433 0.26182433 1.0 -0.25309685 0.25309685 0.25309685 1.0 -0.24436937 0.24436937 0.24436937 1.0 -0.23564189 0.23564189 0.23564189 1.0 -0.22691442 0.22691442 0.22691442 1.0 -0.21818694 0.21818694 0.21818694 1.0 -0.20945946 0.20945946 0.20945946 1.0 -0.20073198 0.20073198 0.20073198 1.0 -0.19200451 0.19200451 0.19200451 1.0 -0.18327703 0.18327703 0.18327703 1.0 -0.17454955 0.17454955 0.17454955 1.0 -0.16582207 0.16582207 0.16582207 1.0 -0.15709460 0.15709460 0.15709460 1.0 -0.14836712 0.14836712 0.14836712 1.0 -0.13963964 0.13963964 0.13963964 1.0 -0.13091216 0.13091216 0.13091216 1.0 -0.12218469 0.12218469 0.12218469 1.0 -0.11345721 0.11345721 0.11345721 1.0 -0.10472973 0.10472973 0.10472973 1.0 -0.09600225 0.09600225 0.09600225 1.0 -0.08727478 0.08727478 0.08727478 1.0 -0.07854730 0.07854730 0.07854730 1.0 -0.06981982 0.06981982 0.06981982 1.0 -0.06109234 0.06109234 0.06109234 1.0 -0.05236487 0.05236487 0.05236487 1.0 -0.04363739 0.04363739 0.04363739 1.0 -0.03490991 0.03490991 0.03490991 1.0 -0.02618243 0.02618243 0.02618243 1.0 -0.01745496 0.01745496 0.01745496 1.0 -0.00872748 0.00872748 0.00872748 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01724138 0.01724138 -0.01724138 1.0 0.03448276 0.03448276 -0.03448276 1.0 0.05172414 0.05172414 -0.05172414 1.0 0.06896552 0.06896552 -0.06896552 1.0 0.08620690 0.08620690 -0.08620690 1.0 0.10344828 0.10344828 -0.10344828 1.0 0.12068966 0.12068966 -0.12068966 1.0 0.13793103 0.13793103 -0.13793103 1.0 0.15517241 0.15517241 -0.15517241 1.0 0.17241379 0.17241379 -0.17241379 1.0 0.18965517 0.18965517 -0.18965517 1.0 0.20689655 0.20689655 -0.20689655 1.0 0.22413793 0.22413793 -0.22413793 1.0 0.24137931 0.24137931 -0.24137931 1.0 0.25862069 0.25862069 -0.25862069 1.0 0.27586207 0.27586207 -0.27586207 1.0 0.29310345 0.29310345 -0.29310345 1.0 0.31034483 0.31034483 -0.31034483 1.0 0.32758621 0.32758621 -0.32758621 1.0 0.34482759 0.34482759 -0.34482759 1.0 0.36206897 0.36206897 -0.36206897 1.0 0.37931034 0.37931034 -0.37931034 1.0 0.39655172 0.39655172 -0.39655172 1.0 0.41379310 0.41379310 -0.41379310 1.0 0.43103448 0.43103448 -0.43103448 1.0 0.44827586 0.44827586 -0.44827586 1.0 0.46551724 0.46551724 -0.46551724 1.0 0.48275862 0.48275862 -0.48275862 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.49155405 0.50844595 -0.49155405 1.0 0.48310811 0.51689189 -0.48310811 1.0 0.47466216 0.52533784 -0.47466216 1.0 0.46621622 0.53378378 -0.46621622 1.0 0.45777027 0.54222973 -0.45777027 1.0 0.44932432 0.55067568 -0.44932432 1.0 0.44087838 0.55912162 -0.44087838 1.0 0.43243243 0.56756757 -0.43243243 1.0 0.42398649 0.57601351 -0.42398649 1.0 0.41554054 0.58445946 -0.41554054 1.0 0.40709460 0.59290540 -0.40709460 1.0 0.39864865 0.60135135 -0.39864865 1.0 0.39020270 0.60979730 -0.39020270 1.0 0.38175676 0.61824324 -0.38175676 1.0 0.37331081 0.62668919 -0.37331081 1.0 0.36486487 0.63513513 -0.36486487 1.0 0.35641892 0.64358108 -0.35641892 1.0 0.34797297 0.65202703 -0.34797297 1.0 0.33952703 0.66047297 -0.33952703 1.0 0.33108108 0.66891892 -0.33108108 1.0 0.32263514 0.67736486 -0.32263514 1.0 0.31418919 0.68581081 -0.31418919 1.0 0.31418919 0.68581081 -0.31418919 1.0 0.29570747 0.67488076 -0.29570747 1.0 0.27722576 0.66395071 -0.27722576 1.0 0.25874404 0.65302067 -0.25874404 1.0 0.24026232 0.64209062 -0.24026232 1.0 0.22178061 0.63116057 -0.22178061 1.0 0.20329889 0.62023052 -0.20329889 1.0 0.18481717 0.60930048 -0.18481717 1.0 0.16633545 0.59837043 -0.16633545 1.0 0.14785374 0.58744038 -0.14785374 1.0 0.12937202 0.57651033 -0.12937202 1.0 0.11089030 0.56558029 -0.11089030 1.0 0.09240859 0.55465024 -0.09240859 1.0 0.07392687 0.54372019 -0.07392687 1.0 0.05544515 0.53279014 -0.05544515 1.0 0.03696343 0.52186010 -0.03696343 1.0 0.01848172 0.51093005 -0.01848172 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00862069 0.49137931 0.00862069 1.0 0.01724138 0.48275862 0.01724138 1.0 0.02586207 0.47413793 0.02586207 1.0 0.03448276 0.46551724 0.03448276 1.0 0.04310345 0.45689655 0.04310345 1.0 0.05172414 0.44827586 0.05172414 1.0 0.06034483 0.43965517 0.06034483 1.0 0.06896552 0.43103448 0.06896552 1.0 0.07758621 0.42241379 0.07758621 1.0 0.08620690 0.41379310 0.08620690 1.0 0.09482759 0.40517241 0.09482759 1.0 0.10344828 0.39655172 0.10344828 1.0 0.11206897 0.38793103 0.11206897 1.0 0.12068966 0.37931034 0.12068966 1.0 0.12931034 0.37068966 0.12931034 1.0 0.13793103 0.36206897 0.13793103 1.0 0.14655172 0.35344828 0.14655172 1.0 0.15517241 0.34482759 0.15517241 1.0 0.16379310 0.33620690 0.16379310 1.0 0.17241379 0.32758621 0.17241379 1.0 0.18103448 0.31896552 0.18103448 1.0 0.18965517 0.31034483 0.18965517 1.0 0.19827586 0.30172414 0.19827586 1.0 0.20689655 0.29310345 0.20689655 1.0 0.21551724 0.28448276 0.21551724 1.0 0.22413793 0.27586207 0.22413793 1.0 0.23275862 0.26724138 0.23275862 1.0 0.24137931 0.25862069 0.24137931 1.0 0.25000000 0.25000000 0.25000000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.26388889 0.26388889 0.22897898 1.0 0.27777778 0.27777778 0.20795796 1.0 0.29166667 0.29166667 0.18693694 1.0 0.30555556 0.30555556 0.16591592 1.0 0.31944444 0.31944444 0.14489489 1.0 0.33333333 0.33333333 0.12387387 1.0 0.34722222 0.34722222 0.10285285 1.0 0.36111111 0.36111111 0.08183183 1.0 0.37500000 0.37500000 0.06081081 1.0 0.38888889 0.38888889 0.03978979 1.0 0.40277778 0.40277778 0.01876877 1.0 0.41666667 0.41666667 -0.00225225 1.0 0.43055556 0.43055556 -0.02327328 1.0 0.44444444 0.44444444 -0.04429430 1.0 0.45833333 0.45833333 -0.06531532 1.0 0.47222222 0.47222222 -0.08633634 1.0 0.48611111 0.48611111 -0.10735736 1.0 0.50000000 0.50000000 -0.12837838 1.0 0.50000000 0.50000000 -0.12837838 1.0 0.50000000 0.50000000 -0.14076577 1.0 0.50000000 0.50000000 -0.15315316 1.0 0.50000000 0.50000000 -0.16554054 1.0 0.50000000 0.50000000 -0.17792793 1.0 0.50000000 0.50000000 -0.19031532 1.0 0.50000000 0.50000000 -0.20270271 1.0 0.50000000 0.50000000 -0.21509009 1.0 0.50000000 0.50000000 -0.22747748 1.0 0.50000000 0.50000000 -0.23986487 1.0 0.50000000 0.50000000 -0.25225225 1.0 0.50000000 0.50000000 -0.26463964 1.0 0.50000000 0.50000000 -0.27702703 1.0 0.50000000 0.50000000 -0.28941442 1.0 0.50000000 0.50000000 -0.30180180 1.0 0.50000000 0.50000000 -0.31418919 1.0 0.50000000 0.50000000 -0.32657658 1.0 0.50000000 0.50000000 -0.33896397 1.0 0.50000000 0.50000000 -0.35135135 1.0 0.50000000 0.50000000 -0.36373874 1.0 0.50000000 0.50000000 -0.37612613 1.0 0.50000000 0.50000000 -0.38851351 1.0 0.50000000 0.50000000 -0.40090090 1.0 0.50000000 0.50000000 -0.41328829 1.0 0.50000000 0.50000000 -0.42567568 1.0 0.50000000 0.50000000 -0.43806306 1.0 0.50000000 0.50000000 -0.45045045 1.0 0.50000000 0.50000000 -0.46283784 1.0 0.50000000 0.50000000 -0.47522523 1.0 0.50000000 0.50000000 -0.48761261 1.0 0.50000000 0.50000000 -0.50000000 1.0 -0.00000000 -0.00000000 0.50000000 1.0 0.01666667 0.01666667 0.48333333 1.0 0.03333333 0.03333333 0.46666667 1.0 0.05000000 0.05000000 0.45000000 1.0 0.06666667 0.06666667 0.43333333 1.0 0.08333333 0.08333333 0.41666667 1.0 0.10000000 0.10000000 0.40000000 1.0 0.11666667 0.11666667 0.38333333 1.0 0.13333333 0.13333333 0.36666667 1.0 0.15000000 0.15000000 0.35000000 1.0 0.16666667 0.16666667 0.33333333 1.0 0.18333333 0.18333333 0.31666667 1.0 0.20000000 0.20000000 0.30000000 1.0 0.21666667 0.21666667 0.28333333 1.0 0.23333333 0.23333333 0.26666667 1.0 0.25000000 0.25000000 0.25000000 1.0