! Pwscf input file created with ciftopw.py ! Compound: Al2Pt &control calculation = 'bands' prefix = 'Al2Pt' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 7.8971669429115599 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.5000000000000001 celldm(5) = 0.5000000000000001 celldm(6) = 0.4999999999999999 nat = 3 ntyp = 2 ecutwfc = 41.00000000 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 Al 26.9815 Al.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 356 0.00000000 0.00000000 0.00000000 1.0 0.00925926 0.00000000 0.00925926 1.0 0.01851852 0.00000000 0.01851852 1.0 0.02777778 0.00000000 0.02777778 1.0 0.03703704 0.00000000 0.03703704 1.0 0.04629630 0.00000000 0.04629630 1.0 0.05555556 0.00000000 0.05555556 1.0 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