! Pwscf input file created with ciftopw.py ! Compound: Pt2W &control calculation = 'bands' prefix = 'Pt2W' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.0120462801299279 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.8322864321746136 celldm(5) = -0.6644110348585911 celldm(6) = 0.4966974670332046 nat = 3 ntyp = 2 ecutwfc = 56.00000000 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 W 183.8400 W.rel-pbe-spn-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 505 0.00000000 0.00000000 0.00000000 1.0 -0.00434397 0.00434397 0.00434397 1.0 -0.00868794 0.00868794 0.00868794 1.0 -0.01303190 0.01303190 0.01303190 1.0 -0.01737587 0.01737587 0.01737587 1.0 -0.02171984 0.02171984 0.02171984 1.0 -0.02606381 0.02606381 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