! Pwscf input file created with ciftopw.py ! Compound: MnSbSe2Br &control calculation = 'bands' prefix = 'MnSbSe2Br' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 7.5059916283080002 celldm(2) = 2.5188821752265862 celldm(3) = 3.2404330312185299 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 20 ntyp = 4 ecutwfc = 80.00000000 ecutrho = 320.00000000 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 Mn 54.9380 Mn.rel-pbe-oncvpsp.UPF Se 78.9600 Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF Sb 121.7600 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF Br 79.9040 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 288 0.00000000 0.00000000 0.00000000 1.0 0.01250000 0.00000000 0.00000000 1.0 0.02500000 0.00000000 0.00000000 1.0 0.03750000 0.00000000 0.00000000 1.0 0.05000000 0.00000000 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