! Pwscf input file created with ciftopw.py ! Compound: Ti3Pt5 &control calculation = 'bands' prefix = 'Ti3Pt5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.8964020763397489 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.7262712683752648 celldm(5) = -0.3829778917387446 celldm(6) = 0.1092491601140094 nat = 16 ntyp = 2 ecutwfc = 80.00000000 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 Ti 47.8670 Ti.rel-pbe-oncvpsp.UPF Pt 195.0840 Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 282 0.00000000 0.00000000 0.00000000 1.0 -0.00865812 0.00865812 0.00865812 1.0 -0.01731624 0.01731624 0.01731624 1.0 -0.02597436 0.02597436 0.02597436 1.0 -0.03463248 0.03463248 0.03463248 1.0 -0.04329060 0.04329060 0.04329060 1.0 -0.05194872 0.05194872 0.05194872 1.0 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