! Pwscf input file created with ciftopw.py ! Compound: Zr3Fe &control calculation = 'bands' prefix = 'Zr3Fe' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.8260931169194503 celldm(2) = 1.0000000000000002 celldm(3) = 1.5404293749202822 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.8319796400116615 nat = 8 ntyp = 2 ecutwfc = 50.00000000 ecutrho = 238.00000000 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 Fe 55.8450 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 362 0.00000000 0.00000000 0.00000000 1.0 0.00524863 0.00524863 0.00000000 1.0 0.01049726 0.01049726 0.00000000 1.0 0.01574589 0.01574589 0.00000000 1.0 0.02099452 0.02099452 0.00000000 1.0 0.02624315 0.02624315 0.00000000 1.0 0.03149178 0.03149178 0.00000000 1.0 0.03674042 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