! Pwscf input file created with ciftopw.py ! Compound: Ba3Ge5 &control calculation = 'bands' prefix = 'Ba3Ge5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.7243355202187090 celldm(2) = 1.0000000000000002 celldm(3) = 1.5397207290255144 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.1815771092676338 nat = 16 ntyp = 2 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 ATOMIC_POSITIONS crystal K_POINTS crystal 252 0.00000000 0.00000000 0.00000000 1.0 0.01365043 0.01365043 0.00000000 1.0 0.02730085 0.02730085 0.00000000 1.0 0.04095128 0.04095128 0.00000000 1.0 0.05460171 0.05460171 0.00000000 1.0 0.06825214 0.06825214 0.00000000 1.0 0.08190256 0.08190256 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