! Pwscf input file created with ciftopw.py ! Compound: H2C3S &control calculation = 'scf' prefix = 'H2C3S' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.3934329470374998 celldm(2) = 1.0275414462081127 celldm(3) = 1.0295731922398590 celldm(4) = -0.4152331514982223 celldm(5) = -0.0990592414039387 celldm(6) = -0.4501607816313758 nat = 24 ntyp = 3 ecutwfc = 46.00000000 ecutrho = 327.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 mixing_beta = 7.00000000e-01 / ATOMIC_SPECIES S 32.0650 S.rel-pbe-n-rrkjus_psl.1.0.0.UPF H 1.0079 H.rel-pbe-rrkjus_psl.1.0.0.UPF C 12.0107 C.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS automatic 4 4 4 0 0 0