QEXSD_20.04.20 XML file generated by PWSCF This run was terminated on: 15: 0:35 28 Sep 2023 8 1 1 1 1 8 scf from_scratch pwscf /usr/share/espresso/pseudo /var/www/html/data/material_modeling/MoS2_OCD_9007660.cif-QuantumEspresso-paveldudin-20230928-150017/ true true true low 10000000 1 5.000000000000000e-5 5.000000000000000e-4 5.000000000000000e-1 high 100000 9.595000000000001e1 Mo_ONCV_PBE-1.0.oncvpsp.upf 3.206000000000000e1 s_pbe_v1.4.uspp.F.UPF -2.986712139971029e-5 3.448775359743395e0 5.808545675568461e0 2.986712139971030e0 1.724413545592514e0 1.742563702670538e1 -2.986712139971029e-5 3.448775359743395e0 1.457944964567684e1 2.986712139971030e0 1.724413545592514e0 2.962358294539915e0 0.000000000000000e0 3.448723628490733e0 2.027182440773393e1 2.986742007092430e0 1.724361814150880e0 8.654733056597006e0 5.973424279942059e0 0.000000000000000e0 0.000000000000000e0 -2.986712139971030e0 5.173137174012591e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 2.323418270227385e1 PBE false false false mp 0.000000000000000e0 smearing false 1.000000000000000e1 4.000000000000000e1 davidson plain 7.000000000000000e-1 5.000000000000000e-6 8 100 false false false false 0.000000000000000e0 false 20 20 36 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1.000000000000000e-1 5.773502691896258e-2 0.000000000000000e0 2.000000000000000e-1 1.154700538379252e-1 0.000000000000000e0 3.000000000000000e-1 1.732050807568878e-1 0.000000000000000e0 4.000000000000000e-1 2.309401076758503e-1 0.000000000000000e0 5.000000000000000e-1 2.886751345948129e-1 0.000000000000000e0 4.166666666666700e-1 4.330127018922251e-1 0.000000000000000e0 3.333333333333300e-1 5.773502691896200e-1 0.000000000000000e0 2.777777777777800e-1 4.811252243246921e-1 0.000000000000000e0 2.222222222222200e-1 3.849001794597467e-1 0.000000000000000e0 1.666666666666700e-1 2.886751345948187e-1 0.000000000000000e0 1.111111111111100e-1 1.924500897298734e-1 0.000000000000000e0 5.555555555555999e-2 9.622504486494535e-2 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 1.285481903212688e-1 8.333333333333000e-2 4.811252243246689e-2 1.285481903212688e-1 1.666666666666700e-1 9.622504486493956e-2 1.285481903212688e-1 2.500000000000000e-1 1.443375672974065e-1 1.285481903212688e-1 3.333333333333300e-1 1.924500897298733e-1 1.285481903212688e-1 4.166666666666700e-1 2.405626121623460e-1 1.285481903212688e-1 5.000000000000000e-1 2.886751345948129e-1 1.285481903212688e-1 4.444444444444400e-1 3.849001794597467e-1 1.285481903212688e-1 3.888888888888900e-1 4.811252243246863e-1 1.285481903212688e-1 3.333333333333300e-1 5.773502691896200e-1 1.285481903212688e-1 2.916666666666700e-1 5.051814855409285e-1 1.285481903212688e-1 2.500000000000000e-1 4.330127018922195e-1 1.285481903212688e-1 2.083333333333300e-1 3.608439182435104e-1 1.285481903212688e-1 1.666666666666700e-1 2.886751345948187e-1 1.285481903212688e-1 1.250000000000000e-1 2.165063509461097e-1 1.285481903212688e-1 8.333333333333000e-2 1.443375672974007e-1 1.285481903212688e-1 4.166666666667000e-2 7.216878364870903e-2 1.285481903212688e-1 0.000000000000000e0 0.000000000000000e0 1.285481903212688e-1 5.000000000000000e-1 2.886751345948129e-1 1.285481903212688e-1 5.000000000000000e-1 2.886751345948129e-1 0.000000000000000e0 3.333333333333300e-1 5.773502691896200e-1 0.000000000000000e0 3.333333333333300e-1 5.773502691896200e-1 1.285481903212688e-1 none 1.000000000000000e2 false false none 0.000000000000000e0 3.201400000000000e2 0.000000000000000e0 false false false false false false false false false

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