! Pwscf input file created with ciftopw.py ! Compound: PPdS3 &control calculation = 'bands' prefix = 'PPdS3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.2650218157069375 celldm(2) = 1.0000000000000000 celldm(3) = 1.1289685997977710 celldm(4) = 0.1472373623136495 celldm(5) = 0.1472373623136495 celldm(6) = -0.4985215623951323 nat = 10 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 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 297 0.00000000 0.00000000 0.00000000 1.0 0.00901790 0.00901790 0.00149901 1.0 0.01803579 0.01803579 0.00299802 1.0 0.02705369 0.02705369 0.00449704 1.0 0.03607159 0.03607159 0.00599605 1.0 0.04508949 0.04508949 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