! Pwscf input file created with ciftopw.py ! Compound: MgGeO3 &control calculation = 'bands' prefix = 'MgGeO3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.2349428990624833 celldm(2) = 1.0000000000000000 celldm(3) = 1.4580019789909293 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.8258510437883771 nat = 10 ntyp = 3 ecutwfc = 59.00000000 ecutrho = 386.00000000 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 Mg 24.3050 Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 474 0.00000000 0.00000000 0.00000000 1.0 0.00408724 0.00408724 0.00000000 1.0 0.00817447 0.00817447 0.00000000 1.0 0.01226171 0.01226171 0.00000000 1.0 0.01634895 0.01634895 0.00000000 1.0 0.02043619 0.02043619 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