! Pwscf input file created with ciftopw.py ! Compound: Mn2AlCo &control calculation = 'bands' prefix = 'Mn2AlCo' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 7.8020267929394258 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.5000000000000003 celldm(5) = 0.5000000000000003 celldm(6) = 0.5000000000000003 nat = 4 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 Mn 54.9380 Mn.rel-pbe-oncvpsp.UPF Co 58.9332 Co.rel-pbe-oncvpsp.UPF Al 26.9815 Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 361 0.00000000 0.00000000 0.00000000 1.0 0.00925926 0.00000000 0.00925926 1.0 0.01851852 0.00000000 0.01851852 1.0 0.02777778 0.00000000 0.02777778 1.0 0.03703704 0.00000000 0.03703704 1.0 0.04629630 0.00000000 0.04629630 1.0 0.05555556 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