! Pwscf input file created with ciftopw.py ! Compound: Y2Si2O7 &control calculation = 'bands' prefix = 'Y2Si2O7' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.6675883544504764 celldm(2) = 1.0000000000000000 celldm(3) = 0.8355646326750638 celldm(4) = 0.1236914789162249 celldm(5) = 0.1236914789162249 celldm(6) = -0.2596537914900630 nat = 11 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 Si 28.0855 Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF Y 88.9059 Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 314 0.00000000 0.00000000 0.00000000 1.0 0.01072796 0.01072796 0.00110876 1.0 0.02145592 0.02145592 0.00221752 1.0 0.03218388 0.03218388 0.00332628 1.0 0.04291183 0.04291183 0.00443503 1.0 0.05363979 0.05363979 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