! Pwscf input file created with ciftopw.py ! Compound: Y6GaCo2 &control calculation = 'bands' prefix = 'Y6GaCo2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.7393811088419522 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.3590623867535209 celldm(5) = -0.3497854197199904 celldm(6) = -0.2911521935264882 nat = 18 ntyp = 3 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 Ga 69.7230 Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF Co 58.9332 Co.rel-pbe-oncvpsp.UPF Y 88.9059 Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 233 0.00000000 0.00000000 0.00000000 1.0 -0.01487653 0.01487653 0.01487653 1.0 -0.02975307 0.02975307 0.02975307 1.0 -0.04462960 0.04462960 0.04462960 1.0 -0.05950614 0.05950614 0.05950614 1.0 -0.07438267 0.07438267 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