! Pwscf input file created with pymatgen.py ! Compound: Zr3Co &control calculation = 'bands' prefix = 'Zr3Co' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.6981901319158865 celldm(2) = 1.0000000000000000 celldm(3) = 1.5809260625396198 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.8331821355164060 nat = 8 ntyp = 2 ecutwfc = 46.00000000 ecutrho = 268.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES Zr 91.2240 Zr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Co 58.9332 Co.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 368 0.00000000 0.00000000 0.00000000 1.0 0.00514622 0.00514622 0.00000000 1.0 0.01029244 0.01029244 0.00000000 1.0 0.01543867 0.01543867 0.00000000 1.0 0.02058489 0.02058489 0.00000000 1.0 0.02573111 0.02573111 0.00000000 1.0 0.03087733 0.03087733 0.00000000 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