! Pwscf input file created with ciftopw.py ! Compound: Cr3Ga4 &control calculation = 'bands' prefix = 'Cr3Ga4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.1098210043599366 celldm(2) = 1.0000000000000000 celldm(3) = 1.2462076642355500 celldm(4) = 0.2179681029747333 celldm(5) = 0.2179681029747333 celldm(6) = 0.2506613661994766 nat = 21 ntyp = 2 ecutwfc = 80.00000000 ecutrho = 320.00000000 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 Cr 51.9961 Cr.rel-pbe-oncvpsp.UPF Ga 69.7230 Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 233 0.00000000 0.00000000 0.00000000 1.0 0.01515152 0.01515152 0.00000000 1.0 0.03030303 0.03030303 0.00000000 1.0 0.04545455 0.04545455 0.00000000 1.0 0.06060606 0.06060606 0.00000000 1.0 0.07575758 0.07575758 0.00000000 1.0 0.09090909 0.09090909 0.00000000 1.0 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