! Pwscf input file created with ciftopw.py ! Compound: NiPt &control calculation = 'bands' prefix = 'NiPt' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 5.1060396222779998 celldm(2) = 1.0000000000000000 celldm(3) = 1.3290155440414511 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 2 ntyp = 2 ecutwfc = 42.00000000 ecutrho = 433.00000000 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 Ni 58.6934 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF Pt 195.0840 Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 543 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00847458 0.00000000 1.0 0.00000000 0.01694915 0.00000000 1.0 0.00000000 0.02542373 0.00000000 1.0 0.00000000 0.03389831 0.00000000 1.0 0.00000000 0.04237288 0.00000000 1.0 0.00000000 0.05084746 0.00000000 1.0 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