! Pwscf input file created with ciftopw.py ! Compound: ZrNi &control calculation = 'bands' prefix = 'ZrNi' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.8838176104976370 celldm(2) = 1.0000000000000002 celldm(3) = 0.7840863304334903 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.8047988703882710 nat = 4 ntyp = 2 ecutwfc = 50.00000000 ecutrho = 236.00000000 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 Ni 58.6934 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 460 0.00000000 0.00000000 0.00000000 1.0 0.00513036 0.00513036 0.00000000 1.0 0.01026071 0.01026071 0.00000000 1.0 0.01539107 0.01539107 0.00000000 1.0 0.02052142 0.02052142 0.00000000 1.0 0.02565178 0.02565178 0.00000000 1.0 0.03078213 0.03078213 0.00000000 1.0 0.03591249 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