! Pwscf input file created with ciftopw.py ! Compound: Mg3Ga7Co2 &control calculation = 'bands' prefix = 'Mg3Ga7Co2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.3941694187864151 celldm(2) = 1.0000000000000000 celldm(3) = 1.4380261424244407 celldm(4) = 0.0434991082682196 celldm(5) = 0.0434991082682196 celldm(6) = -0.0401518087808511 nat = 24 ntyp = 3 ecutwfc = 80.00000000 ecutrho = 386.00000000 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 Co 58.9332 Co.rel-pbe-oncvpsp.UPF Mg 24.3050 Mg.rel-pbe-spnl-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 237 0.00000000 0.00000000 0.00000000 1.0 0.01413821 0.01413821 0.00088439 1.0 0.02827642 0.02827642 0.00176877 1.0 0.04241462 0.04241462 0.00265316 1.0 0.05655283 0.05655283 0.00353754 1.0 0.07069104 0.07069104 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