! Pwscf input file created with ciftopw.py ! Compound: KGa3 &control calculation = 'bands' prefix = 'KGa3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 16.3064018964754283 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.7353365223106337 celldm(5) = -0.7353365223106337 celldm(6) = 0.4706730446212674 nat = 12 ntyp = 2 ecutwfc = 44.00000000 ecutrho = 278.00000000 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 K 39.0983 K.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 240 0.00000000 0.00000000 0.00000000 1.0 -0.00000000 0.00000000 0.01388889 1.0 -0.00000000 0.00000000 0.02777778 1.0 -0.00000000 0.00000000 0.04166667 1.0 -0.00000000 0.00000000 0.05555556 1.0 0.00000000 0.00000000 0.06944444 1.0 -0.00000000 0.00000000 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