! Pwscf input file created with ciftopw.py ! Compound: CaCu &control calculation = 'bands' prefix = 'CaCu' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.0710196990190006 celldm(2) = 1.3767267618824630 celldm(3) = 4.5586513697026456 celldm(4) = 0.0749787268263275 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 20 ntyp = 2 ecutwfc = 46.00000000 ecutrho = 274.00000000 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 Ca 40.0780 Ca.rel-pbe-spn-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 214 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.05555556 1.0 0.00000000 0.00000000 0.11111111 1.0 0.00000000 0.00000000 0.16666667 1.0 0.00000000 0.00000000 0.22222222 1.0 0.00000000 0.00000000 0.27777778 1.0 0.00000000 0.00000000 0.33333333 1.0 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