! Pwscf input file created with pymatgen.py ! Compound: LaTe3 &control calculation = 'bands' prefix = 'LaTe3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 25.0030491845050804 celldm(2) = 1.0000000000000000 celldm(3) = 0.3342139697320045 celldm(4) = 0.0000000000000001 celldm(5) = -0.0000000000000004 celldm(6) = -0.9441505112179875 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 Te 127.6000 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 340 0.00000000 0.00000000 0.00000000 1.0 0.00695086 0.00695086 0.00000000 1.0 0.01390172 0.01390172 0.00000000 1.0 0.02085257 0.02085257 0.00000000 1.0 0.02780343 0.02780343 0.00000000 1.0 0.03475429 0.03475429 0.00000000 1.0 0.04170515 0.04170515 0.00000000 1.0 0.04865600 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