! Pwscf input file created with ciftopw.py ! Compound: CaSn2F6 &control calculation = 'bands' prefix = 'CaSn2F6' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.3506991453909993 celldm(2) = 1.6272912423625252 celldm(3) = 2.2253903598099112 celldm(4) = -0.1516058604840891 celldm(5) = -0.2068872632324458 celldm(6) = -0.0462347370243299 nat = 18 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 Sn 118.7100 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Ca 40.0780 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 232 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.47826087 0.00000000 1.0 0.00000000 -0.45652174 0.00000000 1.0 0.00000000 -0.43478261 0.00000000 1.0 0.00000000 -0.41304348 0.00000000 1.0 0.00000000 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