! Pwscf input file created with ciftopw.py ! Compound: MnSbSe2I &control calculation = 'bands' prefix = 'MnSbSe2I' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.1497044889220138 celldm(2) = 1.0000000000000000 celldm(3) = 1.4521756846271474 celldm(4) = 0.0212114321064762 celldm(5) = 0.0212114321064762 celldm(6) = 0.8318036822717527 nat = 10 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 I 126.9045 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 318 0.00000000 0.00000000 0.00000000 1.0 0.02083333 0.02083333 0.00000000 1.0 0.04166667 0.04166667 0.00000000 1.0 0.06250000 0.06250000 0.00000000 1.0 0.08333333 0.08333333 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