! Pwscf input file created with ciftopw.py ! Compound: Mn2Ga5 &control calculation = 'bands' prefix = 'Mn2Ga5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 16.7410825365510014 celldm(2) = 1.0000000000000000 celldm(3) = 0.3058358731233773 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 14 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 Mn 54.9380 Mn.rel-pbe-oncvpsp.UPF Ga 69.7230 Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 307 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.02777778 0.00000000 1.0 0.00000000 0.05555556 0.00000000 1.0 0.00000000 0.08333333 0.00000000 1.0 0.00000000 0.11111111 0.00000000 1.0 0.00000000 0.13888889 0.00000000 1.0 0.00000000 0.16666667 0.00000000 1.0 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