! Pwscf input file created with ciftopw.py ! Compound: CdPt3 &control calculation = 'bands' prefix = 'CdPt3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.7964904085570623 celldm(2) = 1.0000000000000002 celldm(3) = 0.5067734520315472 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.3320642189198048 nat = 4 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 400 0.00000000 0.00000000 0.00000000 1.0 0.01137446 0.01137446 0.00000000 1.0 0.02274893 0.02274893 0.00000000 1.0 0.03412339 0.03412339 0.00000000 1.0 0.04549785 0.04549785 0.00000000 1.0 0.05687231 0.05687231 0.00000000 1.0 0.06824678 0.06824678 0.00000000 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