! Pwscf input file created with ciftopw.py ! Compound: GaCu2 &control calculation = 'bands' prefix = 'GaCu2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.3364168162746459 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.6866689450652477 celldm(5) = -0.2112468215921996 celldm(6) = -0.1020842333425527 nat = 6 ntyp = 2 ecutwfc = 46.00000000 ecutrho = 240.00000000 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 Cu 63.5460 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Ga 69.7230 Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 363 0.00000000 0.00000000 0.00000000 1.0 -0.00688242 0.00688242 0.00688242 1.0 -0.01376483 0.01376483 0.01376483 1.0 -0.02064725 0.02064725 0.02064725 1.0 -0.02752967 0.02752967 0.02752967 1.0 -0.03441208 0.03441208 0.03441208 1.0 -0.04129450 0.04129450 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