! Pwscf input file created with ciftopw.py ! Compound: Ag9Ge2IO8 &control calculation = 'bands' prefix = 'Ag9Ge2IO8' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 17.6691034800336126 celldm(2) = 1.0000000000000000 celldm(3) = 0.6115022942118084 celldm(4) = 0.2482963295042403 celldm(5) = 0.2482963295042403 celldm(6) = 0.7263080047213020 nat = 20 ntyp = 4 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 I 126.9045 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ag 107.8682 Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 228 0.00000000 0.00000000 0.00000000 1.0 0.02631579 0.02631579 0.00000000 1.0 0.05263158 0.05263158 0.00000000 1.0 0.07894737 0.07894737 -0.00000000 1.0 0.10526316 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