前些天在做一个合作,合作的体系是一个 2 号空间群(P1¯)的怪东西,需要算能带极值点的有效质量。通过 seeK-path 生成了k-path,之后丢进CRYSTAL17进行计算。k-path 如下: Γ—X|Y—Γ—Z|R—Γ—T|U—Γ—V 具体倒空间坐标如下: Γ 0.0000000000 0.0000000000 0.0000000000 R 0.5000000000 0.5000000000 0.500...
对于bulk体系，可以用seek-path生成，那对于slab需要如何处理，可以只选择垂直于真空层，过GAMMA点的那个...
SeeK-path is a python module to obtain band paths in the Brillouin zone of crystal structures. The definition of k-point labels follows crystallographic convention, as defined and discussed in the HPKOT paper. Moreover, the Bravais lattice is detected properly using the spacegroup symmetry. Also...
A module to obtain and visualize k-vector coefficients and obtain band paths in the Brillouin zone of crystal structures - Renamed from kpaths3d to seekpath · giovannipizzi/seekpath@416ada0
Using the method of Lagrange multipliers, we seek the value of the parameter p α , β ( e ) and the Lagrange multipliers c α that nullify the partial derivatives of the Lagrange function L ( p α , β ( e ) , c α ) with respect to the parameters p α , β ( e ) and the...
Thuskchoon's cultists acknowledge their patron's mindlessness and expect little reward from him; instead, they seek the secrets of power that he sometimes accidentally reveals as a consequence of the destruction he wreaks. They convert their temples from ruins or caverns and carve them with foul...
可以看出,AlphaCodium流程一致且显著提高了LLM在CodeContests问题上的性能。 对于开源 (DeepSeek) 和闭源 (GPT) 模型以及验证集和测试集都是如此。 参考资料: https://www.codium.ai/blog/alphacodium-state-of-the-art-code-generation-for-code-contests/...
我想问一下算石墨烯的能带结构时，k-point path 是怎么设置的，为什么要这么设置？还有就是k-point ...
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