! Pwscf input file created with ciftopw.py ! Compound: BaAg2 &control calculation = 'bands' prefix = 'BaAg2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.9907150263738540 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.6947254794816282 celldm(5) = -0.1926333006683232 celldm(6) = -0.1126412198500485 nat = 6 ntyp = 2 ecutwfc = 46.00000000 ecutrho = 193.00000000 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 Ba 137.3270 Ba.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 318 0.00000000 0.00000000 0.00000000 1.0 -0.00781410 0.00781410 0.00781410 1.0 -0.01562821 0.01562821 0.01562821 1.0 -0.02344231 0.02344231 0.02344231 1.0 -0.03125642 0.03125642 0.03125642 1.0 -0.03907052 0.03907052 0.03907052 1.0 -0.04688463 0.04688463 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