! Pwscf input file created with ciftopw.py ! Compound: Na2PtO3 &control calculation = 'bands' prefix = 'Na2PtO3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.2396205133194389 celldm(2) = 1.0000000000000000 celldm(3) = 1.9842858245868025 celldm(4) = 0.0839932212820395 celldm(5) = 0.0839932212820395 celldm(6) = -0.4999214177240507 nat = 24 ntyp = 3 ecutwfc = 67.00000000 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 Na 22.9898 Na.rel-pbe-spnl-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 295 0.00000000 0.00000000 0.00000000 1.0 0.00854746 0.00854746 0.00142458 1.0 0.01709491 0.01709491 0.00284915 1.0 0.02564237 0.02564237 0.00427373 1.0 0.03418983 0.03418983 0.00569830 1.0 0.04273728 0.04273728 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