! Pwscf input file created with ciftopw.py ! Compound: Cs2NaAlF6 &control calculation = 'bands' prefix = 'Cs2NaAlF6' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 19.9576695140543201 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.8290149427360257 celldm(5) = 0.8290149427360257 celldm(6) = 0.8290149427360257 nat = 20 ntyp = 4 ecutwfc = 80.00000000 ecutrho = 324.00000000 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 Na 22.9898 Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF Al 26.9815 Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 204 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 0.00940546 -0.00940546 1.0 0.50000000 0.01881092 -0.01881092 1.0 0.50000000 0.02821639 -0.02821639 1.0 0.50000000 0.03762185 -0.03762185 1.0 0.50000000 0.04702731 -0.04702731 1.0 0.50000000 0.05643277 -0.05643277 1.0 0.50000000 0.06583824 -0.06583824 1.0 0.50000000 0.07524370 -0.07524370 1.0 0.50000000 0.08464916 -0.08464916 1.0 0.50000000 0.09405462 -0.09405462 1.0 0.50000000 0.10346009 -0.10346009 1.0 0.50000000 0.11286555 -0.11286555 1.0 0.50000000 0.12227101 -0.12227101 1.0 0.50000000 0.13167647 -0.13167647 1.0 0.50000000 0.14108194 -0.14108194 1.0 0.50000000 0.15048740 -0.15048740 1.0 0.50000000 0.15989286 -0.15989286 1.0 0.50000000 0.16929832 -0.16929832 1.0 0.50000000 0.17870378 -0.17870378 1.0 0.50000000 0.18810925 -0.18810925 1.0 0.81189075 0.50000000 0.18810925 1.0 0.80214417 0.50000000 0.19785583 1.0 0.79239758 0.50000000 0.20760242 1.0 0.78265099 0.50000000 0.21734901 1.0 0.77290441 0.50000000 0.22709559 1.0 0.76315782 0.50000000 0.23684218 1.0 0.75341124 0.50000000 0.24658876 1.0 0.74366465 0.50000000 0.25633535 1.0 0.73391806 0.50000000 0.26608194 1.0 0.72417148 0.50000000 0.27582852 1.0 0.71442489 0.50000000 0.28557511 1.0 0.70467831 0.50000000 0.29532169 1.0 0.69493172 0.50000000 0.30506828 1.0 0.68518513 0.50000000 0.31481487 1.0 0.67543855 0.50000000 0.32456145 1.0 0.66569196 0.50000000 0.33430804 1.0 0.65594538 0.50000000 0.34405462 1.0 0.64619879 0.50000000 0.35380121 1.0 0.63645220 0.50000000 0.36354780 1.0 0.62670562 0.50000000 0.37329438 1.0 0.61695903 0.50000000 0.38304097 1.0 0.60721245 0.50000000 0.39278755 1.0 0.59746586 0.50000000 0.40253414 1.0 0.58771927 0.50000000 0.41228073 1.0 0.57797269 0.50000000 0.42202731 1.0 0.56822610 0.50000000 0.43177390 1.0 0.55847952 0.50000000 0.44152048 1.0 0.54873293 0.50000000 0.45126707 1.0 0.53898634 0.50000000 0.46101366 1.0 0.52923976 0.50000000 0.47076024 1.0 0.51949317 0.50000000 0.48050683 1.0 0.50974659 0.50000000 0.49025341 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 0.00955707 0.00000000 -0.00955707 1.0 0.01911415 0.00000000 -0.01911415 1.0 0.02867122 -0.00000000 -0.02867122 1.0 0.03822829 0.00000000 -0.03822829 1.0 0.04778536 -0.00000000 -0.04778536 1.0 0.05734244 -0.00000000 -0.05734244 1.0 0.06689951 0.00000000 -0.06689951 1.0 0.07645658 0.00000000 -0.07645658 1.0 0.08601366 0.00000000 -0.08601366 1.0 0.09557073 -0.00000000 -0.09557073 1.0 0.10512780 -0.00000000 -0.10512780 1.0 0.11468487 -0.00000000 -0.11468487 1.0 0.12424195 -0.00000000 -0.12424195 1.0 0.13379902 0.00000000 -0.13379902 1.0 0.14335609 0.00000000 -0.14335609 1.0 0.15291317 0.00000000 -0.15291317 1.0 0.16247024 -0.00000000 -0.16247024 1.0 0.17202731 0.00000000 -0.17202731 1.0 0.18158438 0.00000000 -0.18158438 1.0 0.19114146 -0.00000000 -0.19114146 1.0 0.20069853 0.00000000 -0.20069853 1.0 0.21025560 -0.00000000 -0.21025560 1.0 0.21981268 -0.00000000 -0.21981268 1.0 0.22936975 -0.00000000 -0.22936975 1.0 0.23892682 -0.00000000 -0.23892682 1.0 0.24848389 -0.00000000 -0.24848389 1.0 0.25804097 0.00000000 -0.25804097 1.0 0.26759804 0.00000000 -0.26759804 1.0 0.27715511 -0.00000000 -0.27715511 1.0 0.28671219 0.00000000 -0.28671219 1.0 0.29626926 0.00000000 -0.29626926 1.0 0.30582633 0.00000000 -0.30582633 1.0 0.31538340 -0.00000000 -0.31538340 1.0 0.32494048 -0.00000000 -0.32494048 1.0 0.33449755 0.00000000 -0.33449755 1.0 0.34405462 0.00000000 -0.34405462 1.0 0.65594538 0.34405462 0.00000000 1.0 0.64619879 0.35380121 0.00000000 1.0 0.63645220 0.36354780 0.00000000 1.0 0.62670562 0.37329438 0.00000000 1.0 0.61695903 0.38304097 0.00000000 1.0 0.60721245 0.39278755 0.00000000 1.0 0.59746586 0.40253414 0.00000000 1.0 0.58771927 0.41228073 0.00000000 1.0 0.57797269 0.42202731 0.00000000 1.0 0.56822610 0.43177390 0.00000000 1.0 0.55847952 0.44152048 0.00000000 1.0 0.54873293 0.45126707 0.00000000 1.0 0.53898634 0.46101366 0.00000000 1.0 0.52923976 0.47076024 0.00000000 1.0 0.51949317 0.48050683 0.00000000 1.0 0.50974659 0.49025341 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.52599090 0.52599090 0.03135154 1.0 0.55198179 0.55198179 0.06270308 1.0 0.57797269 0.57797269 0.09405462 1.0 0.60396358 0.60396358 0.12540616 1.0 0.62995448 0.62995448 0.15675771 1.0 0.65594538 0.65594538 0.18810925 1.0 0.65594538 0.65594538 0.18810925 1.0 0.65037590 0.65037590 0.19924820 1.0 0.64480642 0.64480642 0.21038716 1.0 0.63923694 0.63923694 0.22152611 1.0 0.63366747 0.63366747 0.23266507 1.0 0.62809799 0.62809799 0.24380402 1.0 0.62252851 0.62252851 0.25494298 1.0 0.61695903 0.61695903 0.26608194 1.0 0.61138955 0.61138955 0.27722089 1.0 0.60582008 0.60582008 0.28835985 1.0 0.60025060 0.60025060 0.29949880 1.0 0.59468112 0.59468112 0.31063776 1.0 0.58911164 0.58911164 0.32177671 1.0 0.58354217 0.58354217 0.33291567 1.0 0.57797269 0.57797269 0.34405462 1.0 0.57240321 0.57240321 0.35519358 1.0 0.56683373 0.56683373 0.36633253 1.0 0.56126426 0.56126426 0.37747149 1.0 0.55569478 0.55569478 0.38861045 1.0 0.55012530 0.55012530 0.39974940 1.0 0.54455582 0.54455582 0.41088836 1.0 0.53898634 0.53898634 0.42202731 1.0 0.53341687 0.53341687 0.43316627 1.0 0.52784739 0.52784739 0.44430522 1.0 0.52227791 0.52227791 0.45544418 1.0 0.51670843 0.51670843 0.46658313 1.0 0.51113896 0.51113896 0.47772209 1.0 0.50556948 0.50556948 0.48886104 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.52835370 0.03127769 0.03127769 1.0 0.55670741 0.06255539 0.06255539 1.0 0.58506111 0.09383308 0.09383308 1.0 0.61341482 0.12511077 0.12511077 1.0 0.64176852 0.15638847 0.15638847 1.0 0.67012223 0.18766616 0.18766616 1.0 0.69847593 0.21894385 0.21894385 1.0 0.72682964 0.25022154 0.25022154 1.0 0.75518334 0.28149924 0.28149924 1.0 0.78353705 0.31277693 0.31277693 1.0 0.81189075 0.34405462 0.34405462 1.0