The impact of different basis sets on Jij (jx-code) |
- Date: 2025/07/29 16:06
- Name: shiyc
<shiyc814@163.com>
- Dear Contributors,
I’m currently using the jx code to calculate the exchange couplings JijJ_{ij}Jij in bcc Fe. The documentation recommends the Fe6.0H s2p2d2 basis set. In theory, adding f orbitals should only increase the computational cost, not drastically change the results. Yet when I compute the on site term J_00 , I get 1361 meV with Fe6.0H s2p2d2. After adding two f orbitals (Fe6.0H s2p2d2f2), J_00 jumps to 2435 meV, and the distance dependent Jij curve shifts as well. What could be causing this?
Additionally, the official documentation only recommends basis sets for Fe, Co, and Ni. How should I choose an appropriate basis set if I need to compute Jij for other elements?
| |
