! Pwscf input file created with ciftopw.py ! Compound: K4GeO4 &control calculation = 'bands' prefix = 'K4GeO4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.9784061264743009 celldm(2) = 1.0105712411719443 celldm(3) = 1.4729834193131084 celldm(4) = 0.3018054566951172 celldm(5) = 0.1691774892886218 celldm(6) = 0.4009666329802661 nat = 18 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 K 39.0983 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 204 0.50000000 0.00000000 0.00000000 1.0 0.48214286 0.00000000 0.00000000 1.0 0.46428571 0.00000000 0.00000000 1.0 0.44642857 0.00000000 0.00000000 1.0 0.42857143 0.00000000 0.00000000 1.0 0.41071429 0.00000000 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