! Pwscf input file created with ciftopw.py ! Compound: Sr4PtO6 &control calculation = 'bands' prefix = 'Sr4PtO6' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.0037008936220033 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.0033167033091455 celldm(5) = -0.0033167033091455 celldm(6) = -0.0033167033091455 nat = 22 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 Sr 87.6200 Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 259 0.00000000 0.00000000 0.00000000 1.0 0.01245868 -0.01254132 0.01245868 1.0 0.02491736 -0.02508264 0.02491736 1.0 0.03737603 -0.03762397 0.03737603 1.0 0.04983471 -0.05016529 0.04983471 1.0 0.06229339 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