| 查看: 408 | 回复: 0 | ||
[求助]
Inquiry about transiesta
|
|
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  |
回复此楼» 猜你喜欢
售SCI文章，我:8O.5.5.1O.54,科目全,可十急
已经有10人回复
-
售SCI一区文章，我:8.O.55.1.O.54,科目齐全,可伽急
已经有10人回复
-
售SCI一区T0P文章，我:8.O.55.1.O.5.4,科目全,可+急
已经有17人回复
-
售SCI一区T0P文章，我:8.O55.1.O.54,科目全,可十急
已经有7人回复
-
售SCI一区T0P文章，我:8O.55.1.O.54,科目全,可伽急
已经有9人回复
-
申博自荐 2篇一区TOP+1篇EI+2公开发明专利 2027博士申请
已经有3人回复
-
越来越担心硕士毕业后没有竞争力了
已经有12人回复
-
闲聊
已经有6人回复
-
申博求助
已经有4人回复