! Pwscf input file created with ciftopw.py ! Compound: K4P2PdS8 &control calculation = 'bands' prefix = 'K4P2PdS8' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.0564518098200004 celldm(2) = 1.0810344827586207 celldm(3) = 1.4105015673981189 celldm(4) = 0.0387889358274330 celldm(5) = 0.1464110756530239 celldm(6) = 0.0970791574279687 nat = 15 ntyp = 4 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 K 39.0983 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Pd 106.4200 Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF P 30.9738 P.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 199 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 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