! Pwscf input file created with ciftopw.py ! Compound: CuH6BrN2 &control calculation = 'bands' prefix = 'CuH6BrN2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.6745880786448311 celldm(2) = 1.0000000000000000 celldm(3) = 0.8099464464911775 celldm(4) = 0.1921376182473500 celldm(5) = 0.1921376182473500 celldm(6) = -0.5838113710748767 nat = 20 ntyp = 4 ecutwfc = 50.00000000 ecutrho = 321.00000000 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 H 1.0079 H.rel-pbe-rrkjus_psl.1.0.0.UPF Br 79.9040 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cu 63.5460 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF N 14.0067 N.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 278 0.00000000 0.00000000 0.00000000 1.0 0.00956649 0.00956649 0.00148875 1.0 0.01913298 0.01913298 0.00297750 1.0 0.02869947 0.02869947 0.00446625 1.0 0.03826596 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