! Pwscf input file created with ciftopw.py ! Compound: ZrAg &control calculation = 'bands' prefix = 'ZrAg' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 6.5535697298519997 celldm(2) = 1.0000000000000000 celldm(3) = 1.9039792387543253 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 4 ntyp = 2 ecutwfc = 50.00000000 ecutrho = 200.00000000 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 Zr 91.2240 Zr.rel-pbe-n-nc.UPF Ag 107.8682 Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 395 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.01086957 0.00000000 1.0 0.00000000 0.02173913 0.00000000 1.0 0.00000000 0.03260870 0.00000000 1.0 0.00000000 0.04347826 0.00000000 1.0 0.00000000 0.05434783 0.00000000 1.0 0.00000000 0.06521739 0.00000000 1.0 0.00000000 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