! Pwscf input file created with ciftopw.py ! Compound: Rb2Pd3S4 &control calculation = 'bands' prefix = 'Rb2Pd3S4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.8917540193782134 celldm(2) = 1.0000000000000000 celldm(3) = 0.8321090237120679 celldm(4) = 0.2153664345749965 celldm(5) = 0.2153664345749965 celldm(6) = -0.6415796375376055 nat = 9 ntyp = 3 ecutwfc = 59.00000000 ecutrho = 545.00000000 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 Rb 85.4678 Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Pd 106.4200 Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 287 0.00000000 0.00000000 0.00000000 1.0 0.00870242 0.00870242 0.00155955 1.0 0.01740484 0.01740484 0.00311909 1.0 0.02610726 0.02610726 0.00467864 1.0 0.03480968 0.03480968 0.00623818 1.0 0.04351210 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