! Pwscf input file created with ciftopw.py ! Compound: Ba2InGaO5 &control calculation = 'bands' prefix = 'Ba2InGaO5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 16.7616551802447624 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.7771111834323232 celldm(5) = -0.7625588511686165 celldm(6) = 0.5396700346009400 nat = 18 ntyp = 4 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 Ba 137.3270 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF In 114.8180 In.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 277 0.00000000 0.00000000 0.00000000 1.0 -0.00923197 0.00923197 0.00923197 1.0 -0.01846394 0.01846394 0.01846394 1.0 -0.02769590 0.02769590 0.02769590 1.0 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