! Pwscf input file created with ciftopw.py ! Compound: Cs2NaVF6 &control calculation = 'bands' prefix = 'Cs2NaVF6' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 20.3709306203138532 celldm(2) = 1.0000000000000000 celldm(3) = 0.9999999999999998 celldm(4) = 0.8324613096877236 celldm(5) = 0.8324613096877236 celldm(6) = 0.8324613096877236 nat = 20 ntyp = 4 ecutwfc = 80.00000000 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 V 50.9415 V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF F 18.9984 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF Na 22.9898 Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 202 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 0.00987488 -0.00987488 1.0 0.50000000 0.01974976 -0.01974976 1.0 0.50000000 0.02962464 -0.02962464 1.0 0.50000000 0.03949952 -0.03949952 1.0 0.50000000 0.04937440 -0.04937440 1.0 0.50000000 0.05924928 -0.05924928 1.0 0.50000000 0.06912416 -0.06912416 1.0 0.50000000 0.07899904 -0.07899904 1.0 0.50000000 0.08887391 -0.08887391 1.0 0.50000000 0.09874879 -0.09874879 1.0 0.50000000 0.10862367 -0.10862367 1.0 0.50000000 0.11849855 -0.11849855 1.0 0.50000000 0.12837343 -0.12837343 1.0 0.50000000 0.13824831 -0.13824831 1.0 0.50000000 0.14812319 -0.14812319 1.0 0.50000000 0.15799807 -0.15799807 1.0 0.50000000 0.16787295 -0.16787295 1.0 0.50000000 0.17774783 -0.17774783 1.0 0.50000000 0.18762271 -0.18762271 1.0 0.81237729 0.50000000 0.18762271 1.0 0.80261550 0.50000000 0.19738450 1.0 0.79285371 0.50000000 0.20714629 1.0 0.78309192 0.50000000 0.21690808 1.0 0.77333013 0.50000000 0.22666987 1.0 0.76356834 0.50000000 0.23643166 1.0 0.75380655 0.50000000 0.24619345 1.0 0.74404476 0.50000000 0.25595524 1.0 0.73428297 0.50000000 0.26571703 1.0 0.72452118 0.50000000 0.27547882 1.0 0.71475939 0.50000000 0.28524061 1.0 0.70499760 0.50000000 0.29500240 1.0 0.69523581 0.50000000 0.30476419 1.0 0.68547402 0.50000000 0.31452598 1.0 0.67571223 0.50000000 0.32428777 1.0 0.66595044 0.50000000 0.33404956 1.0 0.65618865 0.50000000 0.34381135 1.0 0.64642686 0.50000000 0.35357314 1.0 0.63666506 0.50000000 0.36333494 1.0 0.62690327 0.50000000 0.37309673 1.0 0.61714148 0.50000000 0.38285852 1.0 0.60737969 0.50000000 0.39262031 1.0 0.59761790 0.50000000 0.40238210 1.0 0.58785611 0.50000000 0.41214389 1.0 0.57809432 0.50000000 0.42190568 1.0 0.56833253 0.50000000 0.43166747 1.0 0.55857074 0.50000000 0.44142926 1.0 0.54880895 0.50000000 0.45119105 1.0 0.53904716 0.50000000 0.46095284 1.0 0.52928537 0.50000000 0.47071463 1.0 0.51952358 0.50000000 0.48047642 1.0 0.50976179 0.50000000 0.49023821 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 0.00982318 0.00000000 -0.00982318 1.0 0.01964636 0.00000000 -0.01964636 1.0 0.02946954 0.00000000 -0.02946954 1.0 0.03929273 0.00000000 -0.03929273 1.0 0.04911591 0.00000000 -0.04911591 1.0 0.05893909 0.00000000 -0.05893909 1.0 0.06876227 -0.00000000 -0.06876227 1.0 0.07858545 0.00000000 -0.07858545 1.0 0.08840863 0.00000000 -0.08840863 1.0 0.09823182 0.00000000 -0.09823182 1.0 0.10805500 -0.00000000 -0.10805500 1.0 0.11787818 0.00000000 -0.11787818 1.0 0.12770136 0.00000000 -0.12770136 1.0 0.13752454 -0.00000000 -0.13752454 1.0 0.14734772 -0.00000000 -0.14734772 1.0 0.15717090 0.00000000 -0.15717090 1.0 0.16699409 -0.00000000 -0.16699409 1.0 0.17681727 0.00000000 -0.17681727 1.0 0.18664045 0.00000000 -0.18664045 1.0 0.19646363 0.00000000 -0.19646363 1.0 0.20628681 -0.00000000 -0.20628681 1.0 0.21610999 -0.00000000 -0.21610999 1.0 0.22593318 0.00000000 -0.22593318 1.0 0.23575636 0.00000000 -0.23575636 1.0 0.24557954 -0.00000000 -0.24557954 1.0 0.25540272 0.00000000 -0.25540272 1.0 0.26522590 -0.00000000 -0.26522590 1.0 0.27504908 -0.00000000 -0.27504908 1.0 0.28487226 0.00000000 -0.28487226 1.0 0.29469545 -0.00000000 -0.29469545 1.0 0.30451863 0.00000000 -0.30451863 1.0 0.31434181 0.00000000 -0.31434181 1.0 0.32416499 -0.00000000 -0.32416499 1.0 0.33398817 -0.00000000 -0.33398817 1.0 0.34381135 0.00000000 -0.34381135 1.0 0.65618865 0.34381135 0.00000000 1.0 0.64642686 0.35357314 0.00000000 1.0 0.63666506 0.36333494 0.00000000 1.0 0.62690327 0.37309673 0.00000000 1.0 0.61714148 0.38285852 0.00000000 1.0 0.60737969 0.39262031 0.00000000 1.0 0.59761790 0.40238210 0.00000000 1.0 0.58785611 0.41214389 0.00000000 1.0 0.57809432 0.42190568 0.00000000 1.0 0.56833253 0.43166747 0.00000000 1.0 0.55857074 0.44142926 0.00000000 1.0 0.54880895 0.45119105 0.00000000 1.0 0.53904716 0.46095284 0.00000000 1.0 0.52928537 0.47071463 0.00000000 1.0 0.51952358 0.48047642 0.00000000 1.0 0.50976179 0.49023821 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.52603144 0.52603144 0.03127045 1.0 0.55206288 0.55206288 0.06254090 1.0 0.57809432 0.57809432 0.09381135 1.0 0.60412576 0.60412576 0.12508181 1.0 0.63015720 0.63015720 0.15635226 1.0 0.65618865 0.65618865 0.18762271 1.0 0.65618865 0.65618865 0.18762271 1.0 0.65061048 0.65061048 0.19877904 1.0 0.64503231 0.64503231 0.20993537 1.0 0.63945415 0.63945415 0.22109170 1.0 0.63387598 0.63387598 0.23224804 1.0 0.62829782 0.62829782 0.24340437 1.0 0.62271965 0.62271965 0.25456070 1.0 0.61714148 0.61714148 0.26571703 1.0 0.61156332 0.61156332 0.27687336 1.0 0.60598515 0.60598515 0.28802970 1.0 0.60040699 0.60040699 0.29918603 1.0 0.59482882 0.59482882 0.31034236 1.0 0.58925065 0.58925065 0.32149869 1.0 0.58367249 0.58367249 0.33265502 1.0 0.57809432 0.57809432 0.34381135 1.0 0.57251616 0.57251616 0.35496769 1.0 0.56693799 0.56693799 0.36612402 1.0 0.56135983 0.56135983 0.37728035 1.0 0.55578166 0.55578166 0.38843668 1.0 0.55020349 0.55020349 0.39959301 1.0 0.54462533 0.54462533 0.41074935 1.0 0.53904716 0.53904716 0.42190568 1.0 0.53346900 0.53346900 0.43306201 1.0 0.52789083 0.52789083 0.44421834 1.0 0.52231266 0.52231266 0.45537467 1.0 0.51673450 0.51673450 0.46653100 1.0 0.51115633 0.51115633 0.47768734 1.0 0.50557817 0.50557817 0.48884367 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.52839794 0.03125558 0.03125558 1.0 0.55679587 0.06251116 0.06251116 1.0 0.58519381 0.09376673 0.09376673 1.0 0.61359174 0.12502231 0.12502231 1.0 0.64198968 0.15627789 0.15627789 1.0 0.67038761 0.18753347 0.18753347 1.0 0.69878555 0.21878904 0.21878904 1.0 0.72718348 0.25004462 0.25004462 1.0 0.75558142 0.28130020 0.28130020 1.0 0.78397936 0.31255578 0.31255578 1.0 0.81237729 0.34381135 0.34381135 1.0