! Pwscf input file created with ciftopw.py ! Compound: ZrAg2 &control calculation = 'bands' prefix = 'ZrAg2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.6803202103040693 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.7492365073324562 celldm(5) = -0.7492365073324562 celldm(6) = 0.4984730146649126 nat = 3 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 442 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00724638 1.0 0.00000000 0.00000000 0.01449275 1.0 0.00000000 0.00000000 0.02173913 1.0 0.00000000 0.00000000 0.02898551 1.0 0.00000000 0.00000000 0.03623188 1.0 0.00000000 0.00000000 0.04347826 1.0 0.00000000 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