! Pwscf input file created with pymatgen.py ! Compound: CuO2 &control calculation = 'bands' prefix = 'CuO2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.9309528672177514 celldm(2) = 1.0000000000000002 celldm(3) = 1.6775964417225573 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.9191328914240127 nat = 6 ntyp = 2 ecutwfc = 47.00000000 ecutrho = 324.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES O 15.9994 O.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 370 0.00000000 0.00000000 0.00000000 1.0 0.00434224 0.00434224 0.00000000 1.0 0.00868448 0.00868448 0.00000000 1.0 0.01302672 0.01302672 0.00000000 1.0 0.01736896 0.01736896 0.00000000 1.0 0.02171119 0.02171119 0.00000000 1.0 0.02605343 0.02605343 0.00000000 1.0 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