! Pwscf input file created with ciftopw.py ! Compound: In2Ge2O7 &control calculation = 'bands' prefix = 'In2Ge2O7' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.3274216870546898 celldm(2) = 1.0000000000000000 celldm(3) = 0.8984386313595163 celldm(4) = 0.1253548826545267 celldm(5) = 0.1253548826545267 celldm(6) = -0.2729660616155996 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 Ge 72.6400 Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF 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 ATOMIC_POSITIONS crystal K_POINTS crystal 318 0.00000000 0.00000000 0.00000000 1.0 0.01033641 0.01033641 0.00116412 1.0 0.02067281 0.02067281 0.00232825 1.0 0.03100922 0.03100922 0.00349237 1.0 0.04134563 0.04134563 0.00465650 1.0 0.05168203 0.05168203 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