! Pwscf input file created with ciftopw.py ! Compound: CsAg3S2 &control calculation = 'scf' prefix = 'CsAg3S2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.8200725200295977 celldm(2) = 1.0000000000000000 celldm(3) = 1.0726714027217523 celldm(4) = 0.3774701999879135 celldm(5) = 0.3774701999879135 celldm(6) = 0.8665486536257797 nat = 12 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-08 mixing_beta = 7.00000000e-01 / ATOMIC_SPECIES S 32.0650 S.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ag 107.8682 Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS automatic 6 6 3 0 0 0