! Pwscf input file created with ciftopw.py ! Compound: Ga &control calculation = 'bands' prefix = 'Ga' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 16.2308426034399602 celldm(2) = 1.0000000000000002 celldm(3) = 0.6057753476509690 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.2394574996748883 nat = 20 ntyp = 1 ecutwfc = 44.00000000 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 Ga 69.7230 Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 274 0.00000000 0.00000000 0.00000000 1.0 0.01680843 0.01680843 0.00000000 1.0 0.03361686 0.03361686 0.00000000 1.0 0.05042529 0.05042529 0.00000000 1.0 0.06723372 0.06723372 0.00000000 1.0 0.08404214 0.08404214 0.00000000 1.0 0.10085057 0.10085057 0.00000000 1.0 0.11765900 0.11765900 0.00000000 1.0 0.13446743 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