! Pwscf input file created with ciftopw.py ! Compound: CaZrSi2O7 &control calculation = 'bands' prefix = 'CaZrSi2O7' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.4332807671361607 celldm(2) = 1.0000000000000000 celldm(3) = 0.8487508562356735 celldm(4) = 0.1257302745069167 celldm(5) = 0.1257302745069167 celldm(6) = -0.2298761110894911 nat = 11 ntyp = 4 ecutwfc = 50.00000000 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 Zr 91.2240 Zr.rel-pbe-n-nc.UPF O 15.9994 O.rel-pbe-n-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 318 0.00000000 0.00000000 0.00000000 1.0 0.01069855 0.01069855 0.00114168 1.0 0.02139711 0.02139711 0.00228336 1.0 0.03209566 0.03209566 0.00342505 1.0 0.04279421 0.04279421 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