! Pwscf input file created with pymatgen.py ! Compound: NaCdF3 &control calculation = 'bands' prefix = 'NaCdF3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.6000829834765007 celldm(2) = 1.0000000000000000 celldm(3) = 0.9999999999999999 celldm(4) = 0.5473733535994779 celldm(5) = 0.5473733535994779 celldm(6) = 0.5473733535994779 nat = 10 ntyp = 3 ecutwfc = 67.00000000 ecutrho = 639.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES Cd 112.4110 Cd.rel-pbe-n-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 ATOMIC_POSITIONS crystal K_POINTS crystal 243 0.00000000 0.00000000 0.00000000 1.0 0.01515152 0.00000000 0.00000000 1.0 0.03030303 0.00000000 0.00000000 1.0 0.04545455 0.00000000 -0.00000000 1.0 0.06060606 0.00000000 0.00000000 1.0 0.07575758 0.00000000 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