! Pwscf input file created with ciftopw.py ! Compound: K4CdCl6 &control calculation = 'bands' prefix = 'K4CdCl6' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 16.1148771320815598 celldm(2) = 1.0000000000000000 celldm(3) = 0.9999999999999998 celldm(4) = -0.0000190990241625 celldm(5) = -0.0000190990241625 celldm(6) = -0.0000190990241625 nat = 22 ntyp = 3 ecutwfc = 46.00000000 ecutrho = 639.00000000 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 Cd 112.4110 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cl 35.4530 Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF K 39.0983 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 212 0.00000000 0.00000000 0.00000000 1.0 0.01562470 -0.01562530 0.01562470 1.0 0.03124940 -0.03125060 0.03124940 1.0 0.04687410 -0.04687590 0.04687410 1.0 0.06249881 -0.06250119 0.06249881 1.0 0.07812351 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