! Pwscf input file created with ciftopw.py ! Compound: Cs4KLiGa2F12 &control calculation = 'bands' prefix = 'Cs4KLiGa2F12' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 20.4589380133457048 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.8303135495634353 celldm(5) = 0.8303135495634353 celldm(6) = 0.8303135495634353 nat = 20 ntyp = 5 ecutwfc = 103.00000000 ecutrho = 412.00000000 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 Li 6.9410 Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF Ga 69.7230 Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF K 39.0983 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF F 18.9984 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 201 0.00000000 0.00000000 0.00000000 1.0 0.01666667 0.00000000 0.00000000 1.0 0.03333333 0.00000000 0.00000000 1.0 0.05000000 -0.00000000 0.00000000 1.0 0.06666667 0.00000000 0.00000000 1.0 0.08333333 0.00000000 0.00000000 1.0 0.10000000 -0.00000000 0.00000000 1.0 0.11666667 -0.00000000 0.00000000 1.0 0.13333333 0.00000000 0.00000000 1.0 0.15000000 0.00000000 0.00000000 1.0 0.16666667 0.00000000 0.00000000 1.0 0.18333333 0.00000000 0.00000000 1.0 0.20000000 -0.00000000 0.00000000 1.0 0.21666667 -0.00000000 -0.00000000 1.0 0.23333333 -0.00000000 0.00000000 1.0 0.25000000 0.00000000 0.00000000 1.0 0.26666667 0.00000000 0.00000000 1.0 0.28333333 -0.00000000 0.00000000 1.0 0.30000000 0.00000000 0.00000000 1.0 0.31666667 -0.00000000 -0.00000000 1.0 0.33333333 0.00000000 0.00000000 1.0 0.35000000 -0.00000000 -0.00000000 1.0 0.36666667 0.00000000 0.00000000 1.0 0.38333333 -0.00000000 0.00000000 1.0 0.40000000 -0.00000000 0.00000000 1.0 0.41666667 -0.00000000 0.00000000 1.0 0.43333333 -0.00000000 -0.00000000 1.0 0.45000000 -0.00000000 0.00000000 1.0 0.46666667 -0.00000000 0.00000000 1.0 0.48333333 -0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00989082 -0.00989082 1.0 0.50000000 0.01978164 -0.01978164 1.0 0.50000000 0.02967247 -0.02967247 1.0 0.50000000 0.03956329 -0.03956329 1.0 0.50000000 0.04945411 -0.04945411 1.0 0.50000000 0.05934493 -0.05934493 1.0 0.50000000 0.06923576 -0.06923576 1.0 0.50000000 0.07912658 -0.07912658 1.0 0.50000000 0.08901740 -0.08901740 1.0 0.50000000 0.09890822 -0.09890822 1.0 0.50000000 0.10879904 -0.10879904 1.0 0.50000000 0.11868987 -0.11868987 1.0 0.50000000 0.12858069 -0.12858069 1.0 0.50000000 0.13847151 -0.13847151 1.0 0.50000000 0.14836233 -0.14836233 1.0 0.50000000 0.15825315 -0.15825315 1.0 0.50000000 0.16814398 -0.16814398 1.0 0.50000000 0.17803480 -0.17803480 1.0 0.50000000 0.18792562 -0.18792562 1.0 0.81207438 0.50000000 0.18792562 1.0 0.80232205 0.50000000 0.19767795 1.0 0.79256973 0.50000000 0.20743027 1.0 0.78281741 0.50000000 0.21718259 1.0 0.77306508 0.50000000 0.22693492 1.0 0.76331276 0.50000000 0.23668724 1.0 0.75356043 0.50000000 0.24643957 1.0 0.74380811 0.50000000 0.25619189 1.0 0.73405578 0.50000000 0.26594422 1.0 0.72430346 0.50000000 0.27569654 1.0 0.71455114 0.50000000 0.28544886 1.0 0.70479881 0.50000000 0.29520119 1.0 0.69504649 0.50000000 0.30495351 1.0 0.68529416 0.50000000 0.31470584 1.0 0.67554184 0.50000000 0.32445816 1.0 0.66578951 0.50000000 0.33421049 1.0 0.65603719 0.50000000 0.34396281 1.0 0.64628487 0.50000000 0.35371513 1.0 0.63653254 0.50000000 0.36346746 1.0 0.62678022 0.50000000 0.37321978 1.0 0.61702789 0.50000000 0.38297211 1.0 0.60727557 0.50000000 0.39272443 1.0 0.59752324 0.50000000 0.40247676 1.0 0.58777092 0.50000000 0.41222908 1.0 0.57801859 0.50000000 0.42198141 1.0 0.56826627 0.50000000 0.43173373 1.0 0.55851395 0.50000000 0.44148605 1.0 0.54876162 0.50000000 0.45123838 1.0 0.53900930 0.50000000 0.46099070 1.0 0.52925697 0.50000000 0.47074303 1.0 0.51950465 0.50000000 0.48049535 1.0 0.50975232 0.50000000 0.49024768 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.46875000 0.46875000 0.46875000 1.0 0.43750000 0.43750000 0.43750000 1.0 0.40625000 0.40625000 0.40625000 1.0 0.37500000 0.37500000 0.37500000 1.0 0.34375000 0.34375000 0.34375000 1.0 0.31250000 0.31250000 0.31250000 1.0 0.28125000 0.28125000 0.28125000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.21875000 0.21875000 0.21875000 1.0 0.18750000 0.18750000 0.18750000 1.0 0.15625000 0.15625000 0.15625000 1.0 0.12500000 0.12500000 0.12500000 1.0 0.09375000 0.09375000 0.09375000 1.0 0.06250000 0.06250000 0.06250000 1.0 0.03125000 0.03125000 0.03125000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00982751 -0.00000000 -0.00982751 1.0 0.01965502 -0.00000000 -0.01965502 1.0 0.02948253 -0.00000000 -0.02948253 1.0 0.03931004 -0.00000000 -0.03931004 1.0 0.04913754 -0.00000000 -0.04913754 1.0 0.05896505 -0.00000000 -0.05896505 1.0 0.06879256 -0.00000000 -0.06879256 1.0 0.07862007 -0.00000000 -0.07862007 1.0 0.08844758 -0.00000000 -0.08844758 1.0 0.09827509 -0.00000000 -0.09827509 1.0 0.10810260 -0.00000000 -0.10810260 1.0 0.11793011 -0.00000000 -0.11793011 1.0 0.12775762 0.00000000 -0.12775762 1.0 0.13758512 -0.00000000 -0.13758512 1.0 0.14741263 -0.00000000 -0.14741263 1.0 0.15724014 -0.00000000 -0.15724014 1.0 0.16706765 -0.00000000 -0.16706765 1.0 0.17689516 -0.00000000 -0.17689516 1.0 0.18672267 0.00000000 -0.18672267 1.0 0.19655018 -0.00000000 -0.19655018 1.0 0.20637769 -0.00000000 -0.20637769 1.0 0.21620520 -0.00000000 -0.21620520 1.0 0.22603270 -0.00000000 -0.22603270 1.0 0.23586021 -0.00000000 -0.23586021 1.0 0.24568772 -0.00000000 -0.24568772 1.0 0.25551523 0.00000000 -0.25551523 1.0 0.26534274 -0.00000000 -0.26534274 1.0 0.27517025 -0.00000000 -0.27517025 1.0 0.28499776 0.00000000 -0.28499776 1.0 0.29482527 -0.00000000 -0.29482527 1.0 0.30465278 -0.00000000 -0.30465278 1.0 0.31448028 -0.00000000 -0.31448028 1.0 0.32430779 0.00000000 -0.32430779 1.0 0.33413530 -0.00000000 -0.33413530 1.0 0.34396281 -0.00000000 -0.34396281 1.0 0.65603719 0.34396281 0.00000000 1.0 0.64628487 0.35371513 0.00000000 1.0 0.63653254 0.36346746 0.00000000 1.0 0.62678022 0.37321978 0.00000000 1.0 0.61702789 0.38297211 0.00000000 1.0 0.60727557 0.39272443 0.00000000 1.0 0.59752324 0.40247676 0.00000000 1.0 0.58777092 0.41222908 0.00000000 1.0 0.57801859 0.42198141 0.00000000 1.0 0.56826627 0.43173373 0.00000000 1.0 0.55851395 0.44148605 0.00000000 1.0 0.54876162 0.45123838 0.00000000 1.0 0.53900930 0.46099070 0.00000000 1.0 0.52925697 0.47074303 0.00000000 1.0 0.51950465 0.48049535 0.00000000 1.0 0.50975232 0.49024768 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.52600620 0.52600620 0.03132094 1.0 0.55201240 0.55201240 0.06264187 1.0 0.57801859 0.57801859 0.09396281 1.0 0.60402479 0.60402479 0.12528375 1.0 0.63003099 0.63003099 0.15660468 1.0 0.65603719 0.65603719 0.18792562 1.0 0.65603719 0.65603719 0.18792562 1.0 0.65025803 0.65025803 0.19948393 1.0 0.64447888 0.64447888 0.21104224 1.0 0.63869972 0.63869972 0.22260055 1.0 0.63292057 0.63292057 0.23415886 1.0 0.62714141 0.62714141 0.24571717 1.0 0.62136226 0.62136226 0.25727548 1.0 0.61558310 0.61558310 0.26883379 1.0 0.60980395 0.60980395 0.28039210 1.0 0.60402479 0.60402479 0.29195041 1.0 0.59824564 0.59824564 0.30350872 1.0 0.59246648 0.59246648 0.31506703 1.0 0.58668733 0.58668733 0.32662535 1.0 0.58090817 0.58090817 0.33818366 1.0 0.57512902 0.57512902 0.34974197 1.0 0.56934986 0.56934986 0.36130028 1.0 0.56357071 0.56357071 0.37285859 1.0 0.55779155 0.55779155 0.38441690 1.0 0.55201240 0.55201240 0.39597521 1.0 0.54623324 0.54623324 0.40753352 1.0 0.54045409 0.54045409 0.41909183 1.0 0.53467493 0.53467493 0.43065014 1.0 0.52889578 0.52889578 0.44220845 1.0 0.52311662 0.52311662 0.45376676 1.0 0.51733747 0.51733747 0.46532507 1.0 0.51155831 0.51155831 0.47688338 1.0 0.50577916 0.50577916 0.48844169 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.52837040 0.03126935 0.03126935 1.0 0.55674080 0.06253869 0.06253869 1.0 0.58511119 0.09380804 0.09380804 1.0 0.61348159 0.12507739 0.12507739 1.0 0.64185199 0.15634673 0.15634673 1.0 0.67022239 0.18761608 0.18761608 1.0 0.69859279 0.21888542 0.21888542 1.0 0.72696318 0.25015477 0.25015477 1.0 0.75533358 0.28142412 0.28142412 1.0 0.78370398 0.31269346 0.31269346 1.0 0.81207438 0.34396281 0.34396281 1.0