! Pwscf input file created with ciftopw.py ! Compound: PdCl2 &control calculation = 'bands' prefix = 'PdCl2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.2311914713400007 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.3101786981933527 celldm(5) = -0.3101786981933527 celldm(6) = -0.3101786981933527 nat = 18 ntyp = 2 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 Cl 35.4530 Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF Pd 106.4200 Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 206 0.00000000 0.00000000 0.00000000 1.0 0.01315956 -0.02132320 0.01315956 1.0 0.02631913 -0.04264639 0.02631913 1.0 0.03947869 -0.06396959 0.03947869 1.0 0.05263825 -0.08529278 0.05263825 1.0 0.06579782 -0.10661598 0.06579782 1.0 0.07895738 -0.12793917 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