! Pwscf input file created with pymatgen.py ! Compound: LaSn2 &control calculation = 'bands' prefix = 'LaSn2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.5539212375715579 celldm(2) = 1.0000000000000000 celldm(3) = 0.5483805076334635 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.8553734366913741 nat = 6 ntyp = 2 ecutwfc = 50.00000000 ecutrho = 250.00000000 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 Sn 118.7100 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 358 0.00000000 0.00000000 0.00000000 1.0 0.00690994 0.00690994 0.00000000 1.0 0.01381987 0.01381987 0.00000000 1.0 0.02072981 0.02072981 0.00000000 1.0 0.02763975 0.02763975 0.00000000 1.0 0.03454968 0.03454968 0.00000000 1.0 0.04145962 0.04145962 0.00000000 1.0 0.04836956 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