! Pwscf input file created with ciftopw.py ! Compound: ZrPt &control calculation = 'bands' prefix = 'ZrPt' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.2647310880272435 celldm(2) = 1.0000000000000002 celldm(3) = 0.7873911148417947 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.8030633591759045 nat = 4 ntyp = 2 ecutwfc = 50.00000000 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 Zr 91.2240 Zr.rel-pbe-n-nc.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 0.00533280 0.00533280 0.00000000 1.0 0.01066561 0.01066561 0.00000000 1.0 0.01599841 0.01599841 0.00000000 1.0 0.02133122 0.02133122 0.00000000 1.0 0.02666402 0.02666402 0.00000000 1.0 0.03199683 0.03199683 0.00000000 1.0 0.03732963 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