! Pwscf input file created with ciftopw.py ! Compound: Mn2SnS4 &control calculation = 'bands' prefix = 'Mn2SnS4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.1179604748966447 celldm(2) = 1.0000000000000002 celldm(3) = 0.5713796507291427 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.3346964355701920 nat = 7 ntyp = 3 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 S 32.0650 S.rel-pbe-n-rrkjus_psl.1.0.0.UPF Mn 54.9380 Mn.rel-pbe-oncvpsp.UPF Sn 118.7100 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 368 0.00000000 0.00000000 0.00000000 1.0 0.01170678 0.01170678 0.00000000 1.0 0.02341356 0.02341356 0.00000000 1.0 0.03512035 0.03512035 0.00000000 1.0 0.04682713 0.04682713 0.00000000 1.0 0.05853391 0.05853391 0.00000000 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