! Pwscf input file created with ciftopw.py ! Compound: CdPt &control calculation = 'bands' prefix = 'CdPt' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 5.5765813935390005 celldm(2) = 1.0000000000000000 celldm(3) = 1.2927821077600812 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 2 ntyp = 2 ecutwfc = 41.00000000 ecutrho = 639.00000000 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 Cd 112.4110 Cd.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 503 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00925926 0.00000000 1.0 0.00000000 0.01851852 0.00000000 1.0 0.00000000 0.02777778 0.00000000 1.0 0.00000000 0.03703704 0.00000000 1.0 0.00000000 0.04629630 0.00000000 1.0 0.00000000 0.05555556 0.00000000 1.0 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