! Pwscf input file created with ciftopw.py ! Compound: NaCoF3 &control calculation = 'bands' prefix = 'NaCoF3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.3437233994486828 celldm(2) = 1.0000000000000000 celldm(3) = 1.4448418353450581 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.8302482557809756 nat = 10 ntyp = 3 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 Co 58.9332 Co.rel-pbe-oncvpsp.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 ATOMIC_POSITIONS crystal K_POINTS crystal 424 0.00000000 0.00000000 0.00000000 1.0 0.00455312 0.00455312 0.00000000 1.0 0.00910623 0.00910623 0.00000000 1.0 0.01365935 0.01365935 0.00000000 1.0 0.01821247 0.01821247 0.00000000 1.0 0.02276558 0.02276558 0.00000000 1.0 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