! Pwscf input file created with ciftopw.py ! Compound: BaCu(SeO3)2 &control calculation = 'bands' prefix = 'BaCuxSeO3x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.0322767374855619 celldm(2) = 1.0000000000000000 celldm(3) = 3.3104758847624711 celldm(4) = 0.0121697456392513 celldm(5) = 0.0121697456392513 celldm(6) = 0.4116026246365418 nat = 20 ntyp = 4 ecutwfc = 47.00000000 ecutrho = 324.00000000 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 Ba 137.3270 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Se 78.9600 Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cu 63.5460 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 297 0.00000000 0.00000000 0.00000000 1.0 0.01250000 0.01250000 0.00000000 1.0 0.02500000 0.02500000 0.00000000 1.0 0.03750000 0.03750000 -0.00000000 1.0 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