! 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) = 19.7517069427613734 celldm(2) = 0.9499400347818210 celldm(3) = 0.5274742845295129 celldm(4) = 0.1802298805947019 celldm(5) = 0.3562667054886589 celldm(6) = 0.8548734074642914 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 310 0.00000000 0.00000000 0.00000000 1.0 0.01428571 0.00000000 0.01428571 1.0 0.02857143 0.00000000 0.02857143 1.0 0.04285714 0.00000000 0.04285714 1.0 0.05714286 0.00000000 0.05714286 1.0 0.07142857 0.00000000 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