! Pwscf input file created with ciftopw.py ! Compound: Rb3GaO3 &control calculation = 'bands' prefix = 'Rb3GaO3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.8922045868580319 celldm(2) = 1.0000000000000000 celldm(3) = 0.9952711639706542 celldm(4) = 0.1264361733631973 celldm(5) = 0.1264361733631973 celldm(6) = -0.4133187948843282 nat = 14 ntyp = 3 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 Rb 85.4678 Rb.rel-pbe-spn-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 258 0.00000000 0.00000000 0.00000000 1.0 0.01141217 0.01141217 0.00143609 1.0 0.02282434 0.02282434 0.00287218 1.0 0.03423651 0.03423651 0.00430826 1.0 0.04564867 0.04564867 0.00574435 1.0 0.05706084 0.05706084 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