! Pwscf input file created with ciftopw.py ! Compound: SiAg2 &control calculation = 'bands' prefix = 'SiAg2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.1245586030311951 celldm(2) = 1.0000000000000002 celldm(3) = 1.5846393186767320 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.4615255985061736 nat = 12 ntyp = 2 ecutwfc = 46.00000000 ecutrho = 184.00000000 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 Si 28.0855 Si.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 314 0.00000000 0.00000000 0.00000000 1.0 0.00877201 0.00877201 0.00000000 1.0 0.01754401 0.01754401 0.00000000 1.0 0.02631602 0.02631602 0.00000000 1.0 0.03508803 0.03508803 0.00000000 1.0 0.04386004 0.04386004 0.00000000 1.0 0.05263204 0.05263204 0.00000000 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