! Pwscf input file created with ciftopw.py ! Compound: H4C4BrN &control calculation = 'bands' prefix = 'H4C4BrN' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.0065333353701664 celldm(2) = 1.0000000000000000 celldm(3) = 0.9381408863029475 celldm(4) = 0.3263444785861115 celldm(5) = 0.3263444785861115 celldm(6) = 0.4996747183388008 nat = 20 ntyp = 4 ecutwfc = 50.00000000 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 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 C 12.0107 C.rel-pbe-n-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 244 0.00000000 0.00000000 0.00000000 1.0 0.01724138 0.01724138 0.00000000 1.0 0.03448276 0.03448276 0.00000000 1.0 0.05172414 0.05172414 0.00000000 1.0 0.06896552 0.06896552 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