! Pwscf input file created with ciftopw.py ! Compound: KCuF3 &control calculation = 'bands' prefix = 'KCuF3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.7877968821807748 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.4730654516468846 celldm(5) = -0.4730654516468846 celldm(6) = -0.0538690967062302 nat = 10 ntyp = 3 ecutwfc = 50.00000000 ecutrho = 317.00000000 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 F 18.9984 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF K 39.0983 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Cu 63.5460 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 298 0.00000000 0.00000000 0.00000000 1.0 0.00000000 -0.00000000 0.01315789 1.0 0.00000000 -0.00000000 0.02631579 1.0 0.00000000 -0.00000000 0.03947368 1.0 0.00000000 -0.00000000 0.05263158 1.0 0.00000000 -0.00000000 0.06578947 1.0 0.00000000 -0.00000000 0.07894737 1.0 0.00000000 -0.00000000 0.09210526 1.0 0.00000000 -0.00000000 0.10526316 1.0 0.00000000 -0.00000000 0.11842105 1.0 0.00000000 -0.00000000 0.13157895 1.0 0.00000000 -0.00000000 0.14473684 1.0 0.00000000 -0.00000000 0.15789474 1.0 0.00000000 -0.00000000 0.17105263 1.0 0.00000000 -0.00000000 0.18421053 1.0 0.00000000 -0.00000000 0.19736842 1.0 0.00000000 -0.00000000 0.21052632 1.0 0.00000000 -0.00000000 0.22368421 1.0 0.00000000 -0.00000000 0.23684211 1.0 0.00000000 -0.00000000 0.25000000 1.0 0.00000000 -0.00000000 0.26315789 1.0 0.00000000 -0.00000000 0.27631579 1.0 0.00000000 -0.00000000 0.28947368 1.0 0.00000000 0.00000000 0.30263158 1.0 0.00000000 -0.00000000 0.31578947 1.0 0.00000000 -0.00000000 0.32894737 1.0 0.00000000 -0.00000000 0.34210526 1.0 0.00000000 0.00000000 0.35526316 1.0 0.00000000 -0.00000000 0.36842105 1.0 0.00000000 -0.00000000 0.38157895 1.0 0.00000000 -0.00000000 0.39473684 1.0 0.00000000 -0.00000000 0.40789474 1.0 0.00000000 -0.00000000 0.42105263 1.0 0.00000000 -0.00000000 0.43421053 1.0 0.00000000 -0.00000000 0.44736842 1.0 0.00000000 -0.00000000 0.46052632 1.0 0.00000000 -0.00000000 0.47368421 1.0 0.00000000 -0.00000000 0.48684211 1.0 0.00000000 -0.00000000 0.50000000 1.0 0.00000000 -0.00000000 0.50000000 1.0 -0.01265764 0.01265764 0.50000000 1.0 -0.02531528 0.02531528 0.50000000 1.0 -0.03797292 0.03797292 0.50000000 1.0 -0.05063056 0.05063056 0.50000000 1.0 -0.06328820 0.06328820 0.50000000 1.0 -0.07594585 0.07594585 0.50000000 1.0 -0.08860349 0.08860349 0.50000000 1.0 -0.10126113 0.10126113 0.50000000 1.0 -0.11391877 0.11391877 0.50000000 1.0 -0.12657641 0.12657641 0.50000000 1.0 -0.13923405 0.13923405 0.50000000 1.0 -0.15189169 0.15189169 0.50000000 1.0 -0.16454933 0.16454933 0.50000000 1.0 -0.17720697 0.17720697 0.50000000 1.0 -0.18986461 0.18986461 0.50000000 1.0 -0.20252225 0.20252225 0.50000000 1.0 -0.21517989 0.21517989 0.50000000 1.0 -0.22783754 0.22783754 0.50000000 1.0 -0.24049518 0.24049518 0.50000000 1.0 -0.25315282 0.25315282 0.50000000 1.0 -0.26581046 0.26581046 0.50000000 1.0 -0.27846810 0.27846810 0.50000000 1.0 -0.27846810 0.27846810 0.50000000 1.0 -0.28769860 0.28769860 0.49076950 1.0 -0.29692909 0.29692909 0.48153901 1.0 -0.30615959 0.30615959 0.47230851 1.0 -0.31539008 0.31539008 0.46307802 1.0 -0.32462058 0.32462058 0.45384752 1.0 -0.33385107 0.33385107 0.44461702 1.0 -0.34308157 0.34308157 0.43538653 1.0 -0.35231207 0.35231207 0.42615603 1.0 -0.36154256 0.36154256 0.41692554 1.0 -0.37077306 0.37077306 0.40769504 1.0 -0.38000355 0.38000355 0.39846455 1.0 -0.38923405 0.38923405 0.38923405 1.0 -0.38923405 0.38923405 0.38923405 1.0 -0.37996657 0.37996657 0.37996657 1.0 -0.37069909 0.37069909 0.37069909 1.0 -0.36143162 0.36143162 0.36143162 1.0 -0.35216414 0.35216414 0.35216414 1.0 -0.34289666 0.34289666 0.34289666 1.0 -0.33362919 0.33362919 0.33362919 1.0 -0.32436171 0.32436171 0.32436171 1.0 -0.31509423 0.31509423 0.31509423 1.0 -0.30582675 0.30582675 0.30582675 1.0 -0.29655928 0.29655928 0.29655928 1.0 -0.28729180 0.28729180 0.28729180 1.0 -0.27802432 0.27802432 0.27802432 1.0 -0.26875684 0.26875684 0.26875684 1.0 -0.25948937 0.25948937 0.25948937 1.0 -0.25022189 0.25022189 0.25022189 1.0 -0.24095441 0.24095441 0.24095441 1.0 -0.23168693 0.23168693 0.23168693 1.0 -0.22241946 0.22241946 0.22241946 1.0 -0.21315198 0.21315198 0.21315198 1.0 -0.20388450 0.20388450 0.20388450 1.0 -0.19461702 0.19461702 0.19461702 1.0 -0.18534955 0.18534955 0.18534955 1.0 -0.17608207 0.17608207 0.17608207 1.0 -0.16681459 0.16681459 0.16681459 1.0 -0.15754712 0.15754712 0.15754712 1.0 -0.14827964 0.14827964 0.14827964 1.0 -0.13901216 0.13901216 0.13901216 1.0 -0.12974468 0.12974468 0.12974468 1.0 -0.12047721 0.12047721 0.12047721 1.0 -0.11120973 0.11120973 0.11120973 1.0 -0.10194225 0.10194225 0.10194225 1.0 -0.09267477 0.09267477 0.09267477 1.0 -0.08340730 0.08340730 0.08340730 1.0 -0.07413982 0.07413982 0.07413982 1.0 -0.06487234 0.06487234 0.06487234 1.0 -0.05560486 0.05560486 0.05560486 1.0 -0.04633739 0.04633739 0.04633739 1.0 -0.03706991 0.03706991 0.03706991 1.0 -0.02780243 0.02780243 0.02780243 1.0 -0.01853495 0.01853495 0.01853495 1.0 -0.00926748 0.00926748 0.00926748 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01219512 0.01219512 -0.01219512 1.0 0.02439024 0.02439024 -0.02439024 1.0 0.03658537 0.03658537 -0.03658537 1.0 0.04878049 0.04878049 -0.04878049 1.0 0.06097561 0.06097561 -0.06097561 1.0 0.07317073 0.07317073 -0.07317073 1.0 0.08536585 0.08536585 -0.08536585 1.0 0.09756098 0.09756098 -0.09756098 1.0 0.10975610 0.10975610 -0.10975610 1.0 0.12195122 0.12195122 -0.12195122 1.0 0.13414634 0.13414634 -0.13414634 1.0 0.14634146 0.14634146 -0.14634146 1.0 0.15853659 0.15853659 -0.15853659 1.0 0.17073171 0.17073171 -0.17073171 1.0 0.18292683 0.18292683 -0.18292683 1.0 0.19512195 0.19512195 -0.19512195 1.0 0.20731707 0.20731707 -0.20731707 1.0 0.21951220 0.21951220 -0.21951220 1.0 0.23170732 0.23170732 -0.23170732 1.0 0.24390244 0.24390244 -0.24390244 1.0 0.25609756 0.25609756 -0.25609756 1.0 0.26829268 0.26829268 -0.26829268 1.0 0.28048780 0.28048780 -0.28048780 1.0 0.29268293 0.29268293 -0.29268293 1.0 0.30487805 0.30487805 -0.30487805 1.0 0.31707317 0.31707317 -0.31707317 1.0 0.32926829 0.32926829 -0.32926829 1.0 0.34146341 0.34146341 -0.34146341 1.0 0.35365854 0.35365854 -0.35365854 1.0 0.36585366 0.36585366 -0.36585366 1.0 0.37804878 0.37804878 -0.37804878 1.0 0.39024390 0.39024390 -0.39024390 1.0 0.40243902 0.40243902 -0.40243902 1.0 0.41463415 0.41463415 -0.41463415 1.0 0.42682927 0.42682927 -0.42682927 1.0 0.43902439 0.43902439 -0.43902439 1.0 0.45121951 0.45121951 -0.45121951 1.0 0.46341463 0.46341463 -0.46341463 1.0 0.47560976 0.47560976 -0.47560976 1.0 0.48780488 0.48780488 -0.48780488 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.49076950 0.50923050 -0.49076950 1.0 0.48153901 0.51846099 -0.48153901 1.0 0.47230851 0.52769149 -0.47230851 1.0 0.46307802 0.53692198 -0.46307802 1.0 0.45384752 0.54615248 -0.45384752 1.0 0.44461702 0.55538298 -0.44461702 1.0 0.43538653 0.56461347 -0.43538653 1.0 0.42615603 0.57384397 -0.42615603 1.0 0.41692554 0.58307446 -0.41692554 1.0 0.40769504 0.59230496 -0.40769504 1.0 0.39846455 0.60153545 -0.39846455 1.0 0.38923405 0.61076595 -0.38923405 1.0 0.38923405 0.61076595 -0.38923405 1.0 0.37366469 0.60633531 -0.37366469 1.0 0.35809533 0.60190467 -0.35809533 1.0 0.34252596 0.59747404 -0.34252596 1.0 0.32695660 0.59304340 -0.32695660 1.0 0.31138724 0.58861276 -0.31138724 1.0 0.29581788 0.58418212 -0.29581788 1.0 0.28024852 0.57975148 -0.28024852 1.0 0.26467915 0.57532085 -0.26467915 1.0 0.24910979 0.57089021 -0.24910979 1.0 0.23354043 0.56645957 -0.23354043 1.0 0.21797107 0.56202893 -0.21797107 1.0 0.20240171 0.55759829 -0.20240171 1.0 0.18683234 0.55316766 -0.18683234 1.0 0.17126298 0.54873702 -0.17126298 1.0 0.15569362 0.54430638 -0.15569362 1.0 0.14012426 0.53987574 -0.14012426 1.0 0.12455490 0.53544510 -0.12455490 1.0 0.10898553 0.53101447 -0.10898553 1.0 0.09341617 0.52658383 -0.09341617 1.0 0.07784681 0.52215319 -0.07784681 1.0 0.06227745 0.51772255 -0.06227745 1.0 0.04670809 0.51329191 -0.04670809 1.0 0.03113872 0.50886128 -0.03113872 1.0 0.01556936 0.50443064 -0.01556936 1.0 0.00000000 0.50000000 -0.00000000 1.0 0.00000000 0.50000000 -0.00000000 1.0 0.00925926 0.49074074 0.00925926 1.0 0.01851852 0.48148148 0.01851852 1.0 0.02777778 0.47222222 0.02777778 1.0 0.03703704 0.46296296 0.03703704 1.0 0.04629630 0.45370370 0.04629630 1.0 0.05555556 0.44444444 0.05555556 1.0 0.06481481 0.43518519 0.06481481 1.0 0.07407407 0.42592593 0.07407407 1.0 0.08333333 0.41666667 0.08333333 1.0 0.09259259 0.40740741 0.09259259 1.0 0.10185185 0.39814815 0.10185185 1.0 0.11111111 0.38888889 0.11111111 1.0 0.12037037 0.37962963 0.12037037 1.0 0.12962963 0.37037037 0.12962963 1.0 0.13888889 0.36111111 0.13888889 1.0 0.14814815 0.35185185 0.14814815 1.0 0.15740741 0.34259259 0.15740741 1.0 0.16666667 0.33333333 0.16666667 1.0 0.17592593 0.32407407 0.17592593 1.0 0.18518519 0.31481481 0.18518519 1.0 0.19444444 0.30555556 0.19444444 1.0 0.20370370 0.29629630 0.20370370 1.0 0.21296296 0.28703704 0.21296296 1.0 0.22222222 0.27777778 0.22222222 1.0 0.23148148 0.26851852 0.23148148 1.0 0.24074074 0.25925926 0.24074074 1.0 0.25000000 0.25000000 0.25000000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.25833333 0.25833333 0.23238440 1.0 0.26666667 0.26666667 0.21476879 1.0 0.27500000 0.27500000 0.19715319 1.0 0.28333333 0.28333333 0.17953759 1.0 0.29166667 0.29166667 0.16192198 1.0 0.30000000 0.30000000 0.14430638 1.0 0.30833333 0.30833333 0.12669078 1.0 0.31666667 0.31666667 0.10907517 1.0 0.32500000 0.32500000 0.09145957 1.0 0.33333333 0.33333333 0.07384397 1.0 0.34166667 0.34166667 0.05622836 1.0 0.35000000 0.35000000 0.03861276 1.0 0.35833333 0.35833333 0.02099716 1.0 0.36666667 0.36666667 0.00338155 1.0 0.37500000 0.37500000 -0.01423405 1.0 0.38333333 0.38333333 -0.03184965 1.0 0.39166667 0.39166667 -0.04946526 1.0 0.40000000 0.40000000 -0.06708086 1.0 0.40833333 0.40833333 -0.08469646 1.0 0.41666667 0.41666667 -0.10231207 1.0 0.42500000 0.42500000 -0.11992767 1.0 0.43333333 0.43333333 -0.13754327 1.0 0.44166667 0.44166667 -0.15515888 1.0 0.45000000 0.45000000 -0.17277448 1.0 0.45833333 0.45833333 -0.19039008 1.0 0.46666667 0.46666667 -0.20800569 1.0 0.47500000 0.47500000 -0.22562129 1.0 0.48333333 0.48333333 -0.24323689 1.0 0.49166667 0.49166667 -0.26085250 1.0 0.50000000 0.50000000 -0.27846810 1.0 0.50000000 0.50000000 -0.27846810 1.0 0.50000000 0.50000000 -0.29149939 1.0 0.50000000 0.50000000 -0.30453068 1.0 0.50000000 0.50000000 -0.31756196 1.0 0.50000000 0.50000000 -0.33059325 1.0 0.50000000 0.50000000 -0.34362454 1.0 0.50000000 0.50000000 -0.35665583 1.0 0.50000000 0.50000000 -0.36968712 1.0 0.50000000 0.50000000 -0.38271841 1.0 0.50000000 0.50000000 -0.39574969 1.0 0.50000000 0.50000000 -0.40878098 1.0 0.50000000 0.50000000 -0.42181227 1.0 0.50000000 0.50000000 -0.43484356 1.0 0.50000000 0.50000000 -0.44787485 1.0 0.50000000 0.50000000 -0.46090614 1.0 0.50000000 0.50000000 -0.47393742 1.0 0.50000000 0.50000000 -0.48696871 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.00000000 -0.00000000 0.50000000 1.0 0.01190476 0.01190476 0.48809524 1.0 0.02380952 0.02380952 0.47619048 1.0 0.03571429 0.03571429 0.46428571 1.0 0.04761905 0.04761905 0.45238095 1.0 0.05952381 0.05952381 0.44047619 1.0 0.07142857 0.07142857 0.42857143 1.0 0.08333333 0.08333333 0.41666667 1.0 0.09523810 0.09523810 0.40476190 1.0 0.10714286 0.10714286 0.39285714 1.0 0.11904762 0.11904762 0.38095238 1.0 0.13095238 0.13095238 0.36904762 1.0 0.14285714 0.14285714 0.35714286 1.0 0.15476190 0.15476190 0.34523810 1.0 0.16666667 0.16666667 0.33333333 1.0 0.17857143 0.17857143 0.32142857 1.0 0.19047619 0.19047619 0.30952381 1.0 0.20238095 0.20238095 0.29761905 1.0 0.21428571 0.21428571 0.28571429 1.0 0.22619048 0.22619048 0.27380952 1.0 0.23809524 0.23809524 0.26190476 1.0 0.25000000 0.25000000 0.25000000 1.0