! Pwscf input file created with ciftopw.py ! Compound: PtO &control calculation = 'bands' prefix = 'PtO' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 6.8816260162427296 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.5000000000000001 celldm(5) = 0.5000000000000001 celldm(6) = 0.5000000000000001 nat = 2 ntyp = 2 ecutwfc = 47.00000000 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 O 15.9994 O.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 407 0.00000000 0.00000000 0.00000000 1.0 0.00806452 0.00000000 0.00806452 1.0 0.01612903 0.00000000 0.01612903 1.0 0.02419355 0.00000000 0.02419355 1.0 0.03225806 0.00000000 0.03225806 1.0 0.04032258 0.00000000 0.04032258 1.0 0.04838710 0.00000000 0.04838710 1.0 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