! Pwscf input file created with ciftopw.py ! Compound: CaPtO3 &control calculation = 'bands' prefix = 'CaPtO3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.8194007520029931 celldm(2) = 1.0000000000000000 celldm(3) = 1.4137052242992993 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.8193669154329390 nat = 10 ntyp = 3 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 Ca 40.0780 Ca.rel-pbe-spn-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 402 0.00000000 0.00000000 0.00000000 1.0 0.00490752 0.00490752 0.00000000 1.0 0.00981503 0.00981503 0.00000000 1.0 0.01472255 0.01472255 0.00000000 1.0 0.01963006 0.01963006 0.00000000 1.0 0.02453758 0.02453758 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