! Pwscf input file created with ciftopw.py ! Compound: CaGe2O5 &control calculation = 'bands' prefix = 'CaGe2O5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.2627455498502229 celldm(2) = 1.0176951080511301 celldm(3) = 1.2659109700954221 celldm(4) = -0.2563111881681629 celldm(5) = -0.2098128640503039 celldm(6) = -0.2898417097466462 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 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 Ca 40.0780 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 248 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.48437500 -0.00000000 1.0 0.00000000 -0.46875000 -0.00000000 1.0 0.00000000 -0.45312500 0.00000000 1.0 0.00000000 -0.43750000 -0.00000000 1.0 0.00000000 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