! 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) = 8.1558097651254755 celldm(2) = 1.0000000000000002 celldm(3) = 0.7344986650798664 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.7742490963924149 nat = 2 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 552 0.00000000 0.00000000 0.00000000 1.0 0.00454531 0.00454531 0.00000000 1.0 0.00909062 0.00909062 0.00000000 1.0 0.01363594 0.01363594 0.00000000 1.0 0.01818125 0.01818125 0.00000000 1.0 0.02272656 0.02272656 0.00000000 1.0 0.02727187 0.02727187 0.00000000 1.0 0.03181719 0.03181719 0.00000000 1.0 0.03636250 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