! Pwscf input file created with pymatgen.py ! Compound: LaI3 &control calculation = 'bands' prefix = 'LaI3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.9393905457765346 celldm(2) = 1.0000000000000000 celldm(3) = 1.3651630354094442 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.8269149479704621 nat = 8 ntyp = 2 ecutwfc = 50.00000000 ecutrho = 200.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES La 138.9055 La.rel-pbe-n-nc.UPF I 126.9045 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 292 0.00000000 0.00000000 0.00000000 1.0 0.00684214 0.00684214 0.00000000 1.0 0.01368427 0.01368427 0.00000000 1.0 0.02052641 0.02052641 0.00000000 1.0 0.02736854 0.02736854 0.00000000 1.0 0.03421068 0.03421068 0.00000000 1.0 0.04105281 0.04105281 0.00000000 1.0 0.04789495 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