! Pwscf input file created with ciftopw.py ! Compound: CaCrF5 &control calculation = 'bands' prefix = 'CaCrF5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.4780496039131137 celldm(2) = 1.0000000000000000 celldm(3) = 1.3585835545024245 celldm(4) = 0.3540585945965116 celldm(5) = 0.3540585945965116 celldm(6) = 0.3187856419335126 nat = 14 ntyp = 3 ecutwfc = 80.00000000 ecutrho = 320.00000000 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 Cr 51.9961 Cr.rel-pbe-oncvpsp.UPF F 18.9984 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ca 40.0780 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 270 0.00000000 0.00000000 0.00000000 1.0 0.01282051 0.01282051 0.00000000 1.0 0.02564103 0.02564103 0.00000000 1.0 0.03846154 0.03846154 -0.00000000 1.0 0.05128205 0.05128205 0.00000000 1.0 0.06410256 0.06410256 0.00000000 1.0 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