&CONTROL verbosity = 'high' tstress = .true. tprnfor = .true. outdir = '/var/www/html/data/material_modeling/BaFe2S3.cif-QuantumEspresso-farhie-20231002-114343/' pseudo_dir = '/usr/share/espresso/pseudo' / &SYSTEM ecutwfc = 30.0 occupations = 'smearing' degauss = 0.009558823529411765 smearing = 'methfessel-paxton' ntyp = 3 nat = 24 ibrav = 0 / &ELECTRONS conv_thr = 1e-05 mixing_beta = 0.7 diagonalization = 'david' / &IONS / &CELL / ATOMIC_SPECIES Ba 137.327 Ba.nc.z_10.oncvpsp4.dojo.v4-sp.upf Fe 55.845 Fe.pbe-spn-kjpaw_psl.0.2.1.UPF S 32.06 s_pbe_v1.4.uspp.F.UPF K_POINTS crystal_b 1000 -0.45000000000000 -0.45000000000000 -0.45000000000000 0 -0.45000000000000 -0.45000000000000 -0.35000000000000 0 -0.45000000000000 -0.45000000000000 -0.25000000000000 0 -0.45000000000000 -0.45000000000000 -0.15000000000000 0 -0.45000000000000 -0.45000000000000 -0.05000000000000 0 -0.45000000000000 -0.45000000000000 0.05000000000000 0 -0.45000000000000 -0.45000000000000 0.15000000000000 0 -0.45000000000000 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