! Pwscf input file created with ciftopw.py ! Compound: Ca2GeO4 &control calculation = 'bands' prefix = 'Ca2GeO4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.2655591000900390 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.8375213038173592 celldm(5) = -0.8375213038173592 celldm(6) = 0.6750426076347186 nat = 7 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 371 0.00000000 0.00000000 0.00000000 1.0 -0.00000000 -0.00000000 0.00819672 1.0 -0.00000000 -0.00000000 0.01639344 1.0 -0.00000000 -0.00000000 0.02459016 1.0 -0.00000000 -0.00000000 0.03278689 1.0 -0.00000000 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