! Pwscf input file created with ciftopw.py ! Compound: Sr3Ag2 &control calculation = 'bands' prefix = 'Sr3Ag2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.9859901865374461 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = 0.3066034654553375 celldm(5) = 0.3066034654553375 celldm(6) = 0.3066034654553375 nat = 15 ntyp = 2 ecutwfc = 46.00000000 ecutrho = 263.00000000 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 Sr 87.6200 Sr.rel-pbe-spn-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 162 0.00000000 0.00000000 0.00000000 1.0 0.02380952 -0.00000000 -0.00000000 1.0 0.04761905 -0.00000000 -0.00000000 1.0 0.07142857 0.00000000 -0.00000000 1.0 0.09523810 -0.00000000 -0.00000000 1.0 0.11904762 -0.00000000 0.00000000 1.0 0.14285714 0.00000000 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