! Pwscf input file created with ciftopw.py ! Compound: Rb2Ni3S4 &control calculation = 'scf' prefix = 'Rb2Ni3S4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.8993530189943524 celldm(2) = 0.8804029285457494 celldm(3) = 0.6837579939325144 celldm(4) = 0.2015293589310805 celldm(5) = 0.5063309561416439 celldm(6) = 0.7426056183645281 nat = 9 ntyp = 3 ecutwfc = 42.00000000 ecutrho = 259.00000000 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 Ni 58.6934 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF Rb 85.4678 Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS automatic 5 5 5 0 0 0