! Pwscf input file created with ciftopw.py ! Compound: Cs2Ni3S4 &control calculation = 'bands' prefix = 'Cs2Ni3S4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 16.7035676571039708 celldm(2) = 0.8889644445004250 celldm(3) = 0.6596099786516161 celldm(4) = 0.1921510116190971 celldm(5) = 0.4887945613474510 celldm(6) = 0.7622197198284659 nat = 9 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 Ni 58.6934 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 321 0.00000000 0.00000000 0.00000000 1.0 0.01562500 -0.00000000 0.01562500 1.0 0.03125000 -0.00000000 0.03125000 1.0 0.04687500 -0.00000000 0.04687500 1.0 0.06250000 -0.00000000 0.06250000 1.0 0.07812500 -0.00000000 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