! Pwscf input file created with ciftopw.py ! Compound: ZrIr &control calculation = 'bands' prefix = 'ZrIr' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 18.7982892288780121 celldm(2) = 1.0000000000000000 celldm(3) = 0.4421355977464057 celldm(4) = 0.0000000000000001 celldm(5) = -0.0000000000000004 celldm(6) = -0.9426636674947256 nat = 8 ntyp = 2 ecutwfc = 57.00000000 ecutrho = 320.00000000 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 Ir 192.2170 Ir.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 398 0.00000000 0.00000000 0.00000000 1.0 0.00525262 0.00525262 0.00000000 1.0 0.01050525 0.01050525 0.00000000 1.0 0.01575787 0.01575787 0.00000000 1.0 0.02101050 0.02101050 0.00000000 1.0 0.02626312 0.02626312 0.00000000 1.0 0.03151574 0.03151574 0.00000000 1.0 0.03676837 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