! Pwscf input file created with ciftopw.py ! Compound: ZrFe2 &control calculation = 'bands' prefix = 'ZrFe2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.3579230975279977 celldm(2) = 1.0000000000000000 celldm(3) = 3.2552504038772221 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.4999999999999998 nat = 24 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 243 0.00000000 0.00000000 0.00000000 1.0 0.01351351 -0.00000000 0.00000000 1.0 0.02702703 -0.00000000 0.00000000 1.0 0.04054054 -0.00000000 0.00000000 1.0 0.05405405 -0.00000000 0.00000000 1.0 0.06756757 -0.00000000 0.00000000 1.0 0.08108108 -0.00000000 0.00000000 1.0 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