! Pwscf input file created with ciftopw.py ! Compound: CaSi2O5 &control calculation = 'bands' prefix = 'CaSi2O5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.8583810742718754 celldm(2) = 1.0000000000000000 celldm(3) = 1.2430918369190880 celldm(4) = 0.2325442809234152 celldm(5) = 0.2325442809234152 celldm(6) = -0.2788257447412095 nat = 16 ntyp = 3 ecutwfc = 47.00000000 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 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 313 0.00000000 0.00000000 0.00000000 1.0 0.00953619 0.00953619 0.00275666 1.0 0.01907237 0.01907237 0.00551333 1.0 0.02860856 0.02860856 0.00826999 1.0 0.03814475 0.03814475 0.01102665 1.0 0.04768094 0.04768094 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