! Pwscf input file created with ciftopw.py ! Compound: LiAg3O2 &control calculation = 'bands' prefix = 'LiAg3O2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.2108084052570796 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.6117479408246298 celldm(5) = -0.5726248377397549 celldm(6) = 0.1843727785643847 nat = 12 ntyp = 3 ecutwfc = 103.00000000 ecutrho = 412.00000000 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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Li 6.9410 Li.rel-pbe-s-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 313 0.00000000 0.00000000 0.00000000 1.0 -0.00897171 0.00897171 0.00897171 1.0 -0.01794341 0.01794341 0.01794341 1.0 -0.02691512 0.02691512 0.02691512 1.0 -0.03588682 0.03588682 0.03588682 1.0 -0.04485853 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