! Pwscf input file created with ciftopw.py ! Compound: Zr2Al3 &control calculation = 'bands' prefix = 'Zr2Al3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.9446139007303849 celldm(2) = 0.8862625849950139 celldm(3) = 0.6577169113812575 celldm(4) = 0.1870382616519267 celldm(5) = 0.4919518981166476 celldm(6) = 0.7632443572311894 nat = 10 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 337 0.00000000 0.00000000 0.00000000 1.0 0.01515152 -0.00000000 0.01515152 1.0 0.03030303 -0.00000000 0.03030303 1.0 0.04545455 -0.00000000 0.04545455 1.0 0.06060606 -0.00000000 0.06060606 1.0 0.07575758 -0.00000000 0.07575758 1.0 0.09090909 -0.00000000 0.09090909 1.0 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