! Pwscf input file created with ciftopw.py ! Compound: AgO &control calculation = 'bands' prefix = 'AgO' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 6.3926179103844687 celldm(2) = 1.0000000000000000 celldm(3) = 1.6288147274492388 celldm(4) = 0.2573418749410829 celldm(5) = 0.2573418749410829 celldm(6) = 0.4647628243919597 nat = 4 ntyp = 2 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 O 15.9994 O.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 442 0.00000000 0.00000000 0.00000000 1.0 0.00877193 0.00877193 0.00000000 1.0 0.01754386 0.01754386 0.00000000 1.0 0.02631579 0.02631579 0.00000000 1.0 0.03508772 0.03508772 0.00000000 1.0 0.04385965 0.04385965 0.00000000 1.0 0.05263158 0.05263158 0.00000000 1.0 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