! Pwscf input file created with ciftopw.py ! Compound: SrNiF6 &control calculation = 'bands' prefix = 'SrNiF6' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.7832572957498112 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.1582080438267238 celldm(5) = -0.1582080438267238 celldm(6) = -0.1582080438267238 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 F 18.9984 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ni 58.6934 Ni.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 352 0.00000000 0.00000000 0.00000000 1.0 0.00799447 -0.01052405 0.00799447 1.0 0.01598894 -0.02104810 0.01598894 1.0 0.02398341 -0.03157215 0.02398341 1.0 0.03197788 -0.04209619 0.03197788 1.0 0.03997235 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