! Pwscf input file created with ciftopw.py ! Compound: Cs2AgSbS4 &control calculation = 'bands' prefix = 'Cs2AgSbS4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.0712346659129981 celldm(2) = 1.0612982506867144 celldm(3) = 1.5899956628596208 celldm(4) = 0.2784882592206717 celldm(5) = 0.2405668718089917 celldm(6) = 0.3138267451799961 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-05 mixing_beta = 3.00000000e-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 Sb 121.7600 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 181 0.50000000 0.00000000 0.00000000 1.0 0.48000000 0.00000000 0.00000000 1.0 0.46000000 0.00000000 0.00000000 1.0 0.44000000 0.00000000 0.00000000 1.0 0.42000000 0.00000000 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