! Pwscf input file created with ciftopw.py ! Compound: GaHCl2 &control calculation = 'bands' prefix = 'GaHCl2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.7057893878033141 celldm(2) = 1.0000000000000000 celldm(3) = 1.4720950680859610 celldm(4) = 0.0283017466035312 celldm(5) = 0.0283017466035312 celldm(6) = -0.5745427730925241 nat = 16 ntyp = 3 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 H 1.0079 H.rel-pbe-rrkjus_psl.1.0.0.UPF Cl 35.4530 Cl.rel-pbe-n-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 262 0.00000000 0.00000000 0.00000000 1.0 0.00962280 0.00962280 0.00040091 1.0 0.01924561 0.01924561 0.00080183 1.0 0.02886841 0.02886841 0.00120274 1.0 0.03849121 0.03849121 0.00160365 1.0 0.04811402 0.04811402 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