! Pwscf input file created with ciftopw.py ! Compound: Ba3(LiAs)4 &control calculation = 'bands' prefix = 'Ba3xLiAsx4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 16.8568569204553462 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.8609924770158821 celldm(5) = -0.6766471596187633 celldm(6) = 0.5376396366346458 nat = 11 ntyp = 3 ecutwfc = 103.00000000 ecutrho = 412.00000000 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 Ba 137.3270 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF As 74.9216 As.rel-pbe-n-rrkjus_psl.1.0.0.UPF Li 6.9410 Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 292 0.00000000 0.00000000 0.00000000 1.0 -0.00736759 0.00736759 0.00736759 1.0 -0.01473518 0.01473518 0.01473518 1.0 -0.02210277 0.02210277 0.02210277 1.0 -0.02947036 0.02947036 0.02947036 1.0 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