! Pwscf input file created with ciftopw.py ! Compound: FeGeO3 &control calculation = 'bands' prefix = 'FeGeO3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.6468052936640483 celldm(2) = 1.0000000000000000 celldm(3) = 0.7758649712271164 celldm(4) = 0.1488951615686393 celldm(5) = 0.1488951615686393 celldm(6) = 0.0686583892730945 nat = 20 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 Fe 55.8450 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 236 0.00000000 0.00000000 0.00000000 1.0 0.01515152 0.01515152 0.00000000 1.0 0.03030303 0.03030303 0.00000000 1.0 0.04545455 0.04545455 0.00000000 1.0 0.06060606 0.06060606 0.00000000 1.0 0.07575758 0.07575758 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