! Pwscf input file created with ciftopw.py ! Compound: BaGeF6 &control calculation = 'bands' prefix = 'BaGeF6' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.1273765268700000 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.1395187612396736 celldm(5) = -0.1395187612396736 celldm(6) = -0.1395187612396734 nat = 8 ntyp = 3 ecutwfc = 50.00000000 ecutrho = 317.00000000 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 F 18.9984 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 343 0.00000000 0.00000000 0.00000000 1.0 0.00843811 -0.01079266 0.00843811 1.0 0.01687622 -0.02158532 0.01687622 1.0 0.02531433 -0.03237798 0.02531433 1.0 0.03375244 -0.04317064 0.03375244 1.0 0.04219055 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