! Pwscf input file created with ciftopw.py ! Compound: Cs2Mn3S4 &control calculation = 'bands' prefix = 'Cs2Mn3S4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 18.0035446090457576 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.8087607137467832 celldm(5) = -0.2806900089963656 celldm(6) = 0.0894507227431485 nat = 18 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 237 0.00000000 0.00000000 0.00000000 1.0 -0.00918389 0.00918389 0.00918389 1.0 -0.01836777 0.01836777 0.01836777 1.0 -0.02755166 0.02755166 0.02755166 1.0 -0.03673554 0.03673554 0.03673554 1.0 -0.04591943 0.04591943 0.04591943 1.0 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