! Pwscf input file created with ciftopw.py ! Compound: SF6 &control calculation = 'bands' prefix = 'SF6' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.4839750349688394 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.3333333333333331 celldm(5) = -0.3333333333333331 celldm(6) = -0.3333333333333331 nat = 7 ntyp = 2 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 S 32.0650 S.rel-pbe-n-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 261 0.00000000 0.00000000 0.00000000 1.0 0.00909091 -0.00909091 0.00909091 1.0 0.01818182 -0.01818182 0.01818182 1.0 0.02727273 -0.02727273 0.02727273 1.0 0.03636364 -0.03636364 0.03636364 1.0 0.04545455 -0.04545455 0.04545455 1.0 0.05454545 -0.05454545 0.05454545 1.0 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