! Pwscf input file created with ciftopw.py ! Compound: BaSiF6 &control calculation = 'bands' prefix = 'BaSiF6' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.0025251206247070 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.1386125319739429 celldm(5) = -0.1386125319739429 celldm(6) = -0.1386125319739429 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 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 Si 28.0855 Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 345 0.00000000 0.00000000 0.00000000 1.0 0.00828549 -0.01058243 0.00828549 1.0 0.01657098 -0.02116487 0.01657098 1.0 0.02485647 -0.03174730 0.02485647 1.0 0.03314196 -0.04232974 0.03314196 1.0 0.04142745 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