! Pwscf input file created with ciftopw.py ! Compound: Cs2Pd3S4 &control calculation = 'bands' prefix = 'Cs2Pd3S4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.5132932095632796 celldm(2) = 1.0000000000000000 celldm(3) = 0.8026880825707438 celldm(4) = 0.2078324772078728 celldm(5) = 0.2078324772078728 celldm(6) = -0.6662177808581795 nat = 9 ntyp = 3 ecutwfc = 80.00000000 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 Pd 106.4200 Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 285 0.00000000 0.00000000 0.00000000 1.0 0.00882591 0.00882591 0.00147238 1.0 0.01765181 0.01765181 0.00294476 1.0 0.02647772 0.02647772 0.00441714 1.0 0.03530363 0.03530363 0.00588952 1.0 0.04412953 0.04412953 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