! Pwscf input file created with ciftopw.py ! Compound: BaSb2F12 &control calculation = 'bands' prefix = 'BaSb2F12' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.2313114562649989 celldm(2) = 1.0386898669396110 celldm(3) = 1.6466064500137165 celldm(4) = -0.0876656644457305 celldm(5) = -0.1349972078494277 celldm(6) = -0.4461978131098088 nat = 15 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 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 Sb 121.7600 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 276 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.48611111 0.00000000 1.0 0.00000000 -0.47222222 0.00000000 1.0 0.00000000 -0.45833333 0.00000000 1.0 0.00000000 -0.44444444 0.00000000 1.0 0.00000000 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