! Pwscf input file created with ciftopw.py ! Compound: K2Ag4S3 &control calculation = 'bands' prefix = 'K2Ag4S3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 16.8976064533980548 celldm(2) = 1.0000000000000000 celldm(3) = 1.2976092626395412 celldm(4) = 0.3051200196044906 celldm(5) = 0.3051200196044906 celldm(6) = 0.8845893627099120 nat = 18 ntyp = 3 ecutwfc = 46.00000000 ecutrho = 278.00000000 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 K 39.0983 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Ag 107.8682 Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 289 0.00000000 0.00000000 0.00000000 1.0 0.02500000 0.02500000 0.00000000 1.0 0.05000000 0.05000000 0.00000000 1.0 0.07500000 0.07500000 0.00000000 1.0 0.10000000 0.10000000 0.00000000 1.0 0.12500000 0.12500000 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