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[求助]
Inquiry about transiesta
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Dear friends, I have observed some odd behaviors of TranSiesta. The attach plot is the plot of the planar charge density of along the z-direction of Graphene-BN-Graphene stacks. The stack is in the z-direction. The basis is double-zeta types for both grapheme and BN. As you can see, there is no charge at all in the BN layers, which is odd. I observed the same behaviors in other systems when using BasisSizes=DZP. However, when I changed to BasisSizes=SZP, the charge density reappeared. If you could kindly provide some insights into this issue, I would be greatly appreciated. The basis block is also below. I have optimized the basis using the simplex algorithm. The resultant lattice parameters look fine. Sincerely, Yuranan PAO.BasisType split %block PAO.Basis C_GGA 3 n=2 0 2 6.001 3.6165 1.000 1.000 n=2 1 2 P 1 4.7486 2.8872 1.000 1.000 n=3 2 1 E 16.84 0.05 4.1597 1.000 N_GGA 2 n=2 0 2 5.0100 3.1046 1.000 1.000 n=2 1 2 P 1 4.2815 3.3488 1.000 1.000 B_GGA 2 n=2 0 2 4.8638 3.8413 1.000 1.000 n=2 1 2 P 1 5.1831 2.7078 1.000 1.000 %endblock PAO.Basis  |
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