! Pwscf input file created with ciftopw.py ! Compound: Na6CdCl8 &control calculation = 'bands' prefix = 'Na6CdCl8' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.0460405714355581 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = 0.5000000000000001 celldm(5) = 0.5000000000000001 celldm(6) = 0.5000000000000001 nat = 15 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-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 Na 22.9898 Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 193 0.00000000 0.00000000 0.00000000 1.0 0.01785714 0.00000000 0.01785714 1.0 0.03571429 0.00000000 0.03571429 1.0 0.05357143 0.00000000 0.05357143 1.0 0.07142857 0.00000000 0.07142857 1.0 0.08928571 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