! Pwscf input file created with ciftopw.py ! Compound: PtI3 &control calculation = 'bands' prefix = 'PtI3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.0523835752276689 celldm(2) = 1.0000000000000000 celldm(3) = 1.9274580728154991 celldm(4) = 0.0951157283264898 celldm(5) = 0.0951157283264898 celldm(6) = -0.5245955746963813 nat = 16 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 I 126.9045 I.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 240 0.00000000 0.00000000 0.00000000 1.0 0.01057922 0.01057922 0.00193951 1.0 0.02115844 0.02115844 0.00387901 1.0 0.03173766 0.03173766 0.00581852 1.0 0.04231688 0.04231688 0.00775802 1.0 0.05289610 0.05289610 0.00969753 1.0 0.06347532 0.06347532 0.01163703 1.0 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