! Pwscf input file created with ciftopw.py ! Compound: BaZn2 &control calculation = 'bands' prefix = 'BaZn2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.6339034445543117 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.6690069846490513 celldm(5) = -0.1973874036535905 celldm(6) = -0.1336056116973583 nat = 6 ntyp = 2 ecutwfc = 45.00000000 ecutrho = 276.00000000 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 Zn 65.4090 Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 325 0.00000000 0.00000000 0.00000000 1.0 -0.00785247 0.00785247 0.00785247 1.0 -0.01570494 0.01570494 0.01570494 1.0 -0.02355742 0.02355742 0.02355742 1.0 -0.03140989 0.03140989 0.03140989 1.0 -0.03926236 0.03926236 0.03926236 1.0 -0.04711483 0.04711483 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