! Pwscf input file created with ciftopw.py ! Compound: TiMnGe &control calculation = 'bands' prefix = 'TiMnGe' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.9680297000008853 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.6139867671668792 celldm(5) = -0.5236414872953322 celldm(6) = 0.1376282544622117 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 Ti 47.8670 Ti.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 273 0.00000000 0.00000000 0.00000000 1.0 -0.01014632 0.01014632 0.01014632 1.0 -0.02029264 0.02029264 0.02029264 1.0 -0.03043896 0.03043896 0.03043896 1.0 -0.04058527 0.04058527 0.04058527 1.0 -0.05073159 0.05073159 0.05073159 1.0 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