! Pwscf input file created with ciftopw.py ! Compound: Ba3(AlGe)2 &control calculation = 'bands' prefix = 'Ba3xAlGex2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 19.7649462126222026 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.9139093748493117 celldm(5) = -0.8815835691208911 celldm(6) = 0.7954929439702033 nat = 7 ntyp = 3 ecutwfc = 38.00000000 ecutrho = 193.00000000 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 Ba 137.3270 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Al 26.9815 Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 325 0.00000000 0.00000000 0.00000000 1.0 -0.00689440 0.00689440 0.00689440 1.0 -0.01378879 0.01378879 0.01378879 1.0 -0.02068319 0.02068319 0.02068319 1.0 -0.02757758 0.02757758 0.02757758 1.0 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