! Pwscf input file created with ciftopw.py ! Compound: CaIn2Cu &control calculation = 'bands' prefix = 'CaIn2Cu' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.9291598029024204 celldm(2) = 1.0000000000000002 celldm(3) = 1.2879827128452026 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.7050480768296498 nat = 8 ntyp = 3 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 In 114.8180 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF 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 336 0.00000000 0.00000000 0.00000000 1.0 0.00698207 0.00698207 0.00000000 1.0 0.01396414 0.01396414 0.00000000 1.0 0.02094620 0.02094620 0.00000000 1.0 0.02792827 0.02792827 0.00000000 1.0 0.03491034 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