! Pwscf input file created with ciftopw.py ! Compound: PtCl2 &control calculation = 'bands' prefix = 'PtCl2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.2878832510099993 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.3123349185122325 celldm(5) = -0.3123349185122325 celldm(6) = -0.3123349185122325 nat = 18 ntyp = 2 ecutwfc = 46.00000000 ecutrho = 433.00000000 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 Pt 195.0840 Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 206 0.00000000 0.00000000 0.00000000 1.0 0.01313794 -0.02134482 0.01313794 1.0 0.02627588 -0.04268963 0.02627588 1.0 0.03941382 -0.06403445 0.03941382 1.0 0.05255177 -0.08537927 0.05255177 1.0 0.06568971 -0.10672409 0.06568971 1.0 0.07882765 -0.12806890 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