! Pwscf input file created with ciftopw.py ! Compound: CuO2 &control calculation = 'bands' prefix = 'CuO2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.9034595891937123 celldm(2) = 1.0000000000000002 celldm(3) = 1.6799699813196638 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.9188469305780347 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-05 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 0.00434289 0.00434289 0.00000000 1.0 0.00868577 0.00868577 0.00000000 1.0 0.01302866 0.01302866 0.00000000 1.0 0.01737154 0.01737154 0.00000000 1.0 0.02171443 0.02171443 0.00000000 1.0 0.02605732 0.02605732 0.00000000 1.0 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