! Pwscf input file created with ciftopw.py ! Compound: CsNiC2BrN2 &control calculation = 'bands' prefix = 'CsNiC2BrN2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.4267062918795546 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.5589172613328387 celldm(5) = -0.5589172613328387 celldm(6) = 0.1178345226656777 nat = 14 ntyp = 5 ecutwfc = 80.00000000 ecutrho = 327.00000000 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 N 14.0067 N.rel-pbe-n-rrkjus_psl.1.0.0.UPF Br 79.9040 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ni 58.6934 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF C 12.0107 C.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 233 0.00000000 0.00000000 0.00000000 1.0 0.00000000 -0.00000000 0.01612903 1.0 0.00000000 -0.00000000 0.03225806 1.0 0.00000000 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