! Pwscf input file created with ciftopw.py ! Compound: Zr2Al &control calculation = 'bands' prefix = 'Zr2Al' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.5306934029218251 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.2436166871202114 celldm(5) = -0.2436166871202114 celldm(6) = -0.5127666257595770 nat = 6 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 Al 26.9815 Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 299 0.00000000 0.00000000 0.00000000 1.0 -0.00000000 0.00000000 0.01515152 1.0 -0.00000000 0.00000000 0.03030303 1.0 0.00000000 0.00000000 0.04545455 1.0 -0.00000000 0.00000000 0.06060606 1.0 0.00000000 0.00000000 0.07575758 1.0 0.00000000 0.00000000 0.09090909 1.0 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