! Pwscf input file created with ciftopw.py ! Compound: BaZnCl4 &control calculation = 'bands' prefix = 'BaZnCl4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.2641326960110995 celldm(2) = 1.0514337663138107 celldm(3) = 2.3689116935546006 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 24 ntyp = 3 ecutwfc = 46.00000000 ecutrho = 276.00000000 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 Ba 137.3270 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Cl 35.4530 Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF Zn 65.4090 Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 252 0.00000000 0.00000000 0.00000000 1.0 0.02000000 0.00000000 0.00000000 1.0 0.04000000 0.00000000 0.00000000 1.0 0.06000000 -0.00000000 0.00000000 1.0 0.08000000 0.00000000 0.00000000 1.0 0.10000000 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