! Pwscf input file created with ciftopw.py ! Compound: CsPS3 &control calculation = 'bands' prefix = 'CsPS3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.0611403590725850 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.5357361157564583 celldm(5) = -0.2775793187570560 celldm(6) = -0.1866845654864856 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 P 30.9738 P.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 261 0.00000000 0.00000000 0.00000000 1.0 -0.01122021 0.01122021 0.01122021 1.0 -0.02244041 0.02244041 0.02244041 1.0 -0.03366062 0.03366062 0.03366062 1.0 -0.04488082 0.04488082 0.04488082 1.0 -0.05610103 0.05610103 0.05610103 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