! Pwscf input file created with ciftopw.py ! Compound: TaMnGe &control calculation = 'bands' prefix = 'TaMnGe' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.0051398071506146 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.6155092882355850 celldm(5) = -0.5241507670729251 celldm(6) = 0.1396600553085102 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 Ge 72.6400 Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF Mn 54.9380 Mn.rel-pbe-oncvpsp.UPF Ta 180.9479 Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 275 0.00000000 0.00000000 0.00000000 1.0 -0.01013161 0.01013161 0.01013161 1.0 -0.02026323 0.02026323 0.02026323 1.0 -0.03039484 0.03039484 0.03039484 1.0 -0.04052646 0.04052646 0.04052646 1.0 -0.05065807 0.05065807 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