! Pwscf input file created with ciftopw.py ! Compound: SrCrF6 &control calculation = 'bands' prefix = 'SrCrF6' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.8795767245950987 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.1444588352252985 celldm(5) = -0.1444588352252985 celldm(6) = -0.1444588352252985 nat = 8 ntyp = 3 ecutwfc = 80.00000000 ecutrho = 320.00000000 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 Cr 51.9961 Cr.rel-pbe-oncvpsp.UPF F 18.9984 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF Sr 87.6200 Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 350 0.00000000 0.00000000 0.00000000 1.0 0.00824316 -0.01062476 0.00824316 1.0 0.01648633 -0.02124952 0.01648633 1.0 0.02472949 -0.03187428 0.02472949 1.0 0.03297266 -0.04249904 0.03297266 1.0 0.04121582 -0.05312380 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