! Pwscf input file created with pymatgen.py ! Compound: LaSn &control calculation = 'bands' prefix = 'LaSn' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.1208263786555186 celldm(2) = 1.0000000000000000 celldm(3) = 0.6873799403293054 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.7242477370127159 nat = 4 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 374 0.00000000 0.00000000 0.00000000 1.0 0.00743542 0.00743542 0.00000000 1.0 0.01487085 0.01487085 0.00000000 1.0 0.02230627 0.02230627 0.00000000 1.0 0.02974170 0.02974170 0.00000000 1.0 0.03717712 0.03717712 0.00000000 1.0 0.04461254 0.04461254 0.00000000 1.0 0.05204797 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