! Pwscf input file created with ciftopw.py ! Compound: Cs2MnS2 &control calculation = 'bands' prefix = 'Cs2MnS2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 16.0528935453986961 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.7149513845358884 celldm(5) = -0.6009474132390284 celldm(6) = 0.3158987977749169 nat = 10 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 Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 257 0.00000000 0.00000000 0.00000000 1.0 -0.01013849 0.01013849 0.01013849 1.0 -0.02027698 0.02027698 0.02027698 1.0 -0.03041547 0.03041547 0.03041547 1.0 -0.04055396 0.04055396 0.04055396 1.0 -0.05069246 0.05069246 0.05069246 1.0 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