! Pwscf input file created with ciftopw.py ! Compound: HfPt &control calculation = 'bands' prefix = 'HfPt' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.2045809691287044 celldm(2) = 1.0000000000000002 celldm(3) = 0.7940693562377475 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.8081465698632899 nat = 4 ntyp = 2 ecutwfc = 48.00000000 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 Hf 178.4900 Hf.rel-pbe-spn-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 444 0.00000000 0.00000000 0.00000000 1.0 0.00531781 0.00531781 0.00000000 1.0 0.01063563 0.01063563 0.00000000 1.0 0.01595344 0.01595344 0.00000000 1.0 0.02127125 0.02127125 0.00000000 1.0 0.02658906 0.02658906 0.00000000 1.0 0.03190688 0.03190688 0.00000000 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