! Pwscf input file created with ciftopw.py ! Compound: In2Si2O7 &control calculation = 'bands' prefix = 'In2Si2O7' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.2609116041951403 celldm(2) = 1.0000000000000000 celldm(3) = 0.8668762165913534 celldm(4) = 0.1366305187827476 celldm(5) = 0.1366305187827476 celldm(6) = -0.2554418074336843 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 In 114.8180 In.rel-pbe-dn-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 323 0.00000000 0.00000000 0.00000000 1.0 0.01021195 0.01021195 0.00120952 1.0 0.02042391 0.02042391 0.00241904 1.0 0.03063586 0.03063586 0.00362856 1.0 0.04084781 0.04084781 0.00483809 1.0 0.05105977 0.05105977 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