! Pwscf input file created with ciftopw.py ! Compound: CsCuO &control calculation = 'bands' prefix = 'CsCuO' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.1643807554944239 celldm(2) = 1.0000000000000002 celldm(3) = 0.8608759044091168 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.5015114474395613 nat = 6 ntyp = 3 ecutwfc = 80.00000000 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 Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 342 0.00000000 0.00000000 0.00000000 1.0 0.00924994 0.00924994 0.00000000 1.0 0.01849988 0.01849988 0.00000000 1.0 0.02774982 0.02774982 0.00000000 1.0 0.03699975 0.03699975 0.00000000 1.0 0.04624969 0.04624969 0.00000000 1.0 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