! Pwscf input file created with pymatgen.py ! Compound: LaPt &control calculation = 'bands' prefix = 'LaPt' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.0838528809963162 celldm(2) = 1.0000000000000000 celldm(3) = 0.7771098326855231 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.7704687106048197 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-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES La 138.9055 La.rel-pbe-n-nc.UPF Pt 195.0840 Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 402 0.00000000 0.00000000 0.00000000 1.0 0.00627580 0.00627580 0.00000000 1.0 0.01255160 0.01255160 0.00000000 1.0 0.01882741 0.01882741 0.00000000 1.0 0.02510321 0.02510321 0.00000000 1.0 0.03137901 0.03137901 0.00000000 1.0 0.03765481 0.03765481 0.00000000 1.0 0.04393061 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