! Pwscf input file created with ciftopw.py ! Compound: Cs2TaAgS4 &control calculation = 'scf' prefix = 'Cs2TaAgS4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 26.7982485581235110 celldm(2) = 0.8929249285580180 celldm(3) = 0.5398865810548200 celldm(4) = 0.0920934102303216 celldm(5) = 0.4576540793042461 celldm(6) = 0.8432049321710905 nat = 16 ntyp = 4 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 Ta 180.9479 Ta.rel-pbe-spn-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 5 5 5 0 0 0