! Pwscf input file created with ciftopw.py ! Compound: YTiGe &control calculation = 'bands' prefix = 'YTiGe' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.3985237389344363 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.8765460313038744 celldm(5) = -0.8765460313038744 celldm(6) = 0.7530920626077493 nat = 6 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 Ti 47.8670 Ti.rel-pbe-oncvpsp.UPF Y 88.9059 Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 331 0.00000000 0.00000000 0.00000000 1.0 -0.00000000 0.00000000 0.00909091 1.0 -0.00000000 0.00000000 0.01818182 1.0 -0.00000000 0.00000000 0.02727273 1.0 -0.00000000 0.00000000 0.03636364 1.0 -0.00000000 0.00000000 0.04545455 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