! Pwscf input file created with ciftopw.py ! Compound: CaSiSnO5 &control calculation = 'bands' prefix = 'CaSiSnO5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.5280418640870366 celldm(2) = 1.0000000000000000 celldm(3) = 1.2864373392513546 celldm(4) = 0.2379953370665154 celldm(5) = 0.2379953370665154 celldm(6) = -0.2794485466201213 nat = 16 ntyp = 4 ecutwfc = 48.00000000 ecutrho = 324.00000000 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 O 15.9994 O.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 Si 28.0855 Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 292 0.00000000 0.00000000 0.00000000 1.0 0.01002034 0.01002034 0.00306789 1.0 0.02004069 0.02004069 0.00613578 1.0 0.03006103 0.03006103 0.00920367 1.0 0.04008137 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