! Pwscf input file created with ciftopw.py ! Compound: Zn(PtO2)3 &control calculation = 'bands' prefix = 'ZnxPtO2x3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.5722237491850883 celldm(2) = 1.0000000000000002 celldm(3) = 0.5124304785326662 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.3216114958754612 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 Pt 195.0840 Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF Zn 65.4090 Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 410 0.00000000 0.00000000 0.00000000 1.0 0.01112724 0.01112724 0.00000000 1.0 0.02225447 0.02225447 0.00000000 1.0 0.03338171 0.03338171 0.00000000 1.0 0.04450894 0.04450894 0.00000000 1.0 0.05563618 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