-
Please make it compatible for Quantum espresso for band unfolding
-
### Summary
Sublime Text cannot remember nested folding state.
### Expected behavior
When unfolding the parent fold, it is expected to its children folds be remembered.
### Actual beha…
-
clash hash 833ac34b1770f4c4b9ce7fc4d2e132b800ee41c2
Can't provide whole source.
but suspecting problem in usage clash.
I need to calculate filter coefficients( function is designed and works as …
-
如果你知道一些相关的开源论文,但不在此列表中,非常欢迎添加在此issue当中,感谢为开源社区贡献一份力量
-
Hello Banduppy developers, I've been using Banduppy to unfold band structures obtained from non-collinear and collinear spin-polarized supercell calculations conducted with Quantum Espresso. However, …
-
Currently, the k-points in pyatb need to be manually input by the user. It would be more convenient if they could be automatically generated based on the crystal structure's symmetry.
![image](http…
xdzhu updated
3 months ago
-
PyATB与ABACUS一起使用时的自动生成参数模式需要被实现
Currently, when using pyatb together with ABACUS, it is necessary to manually specify the Fermi energy level, nspin parameters, csr file path, lattice vectors, and h…
xdzhu updated
3 months ago
-
### systemRole
```json
{"msgs":[{"id":"worldsim-base-0","message":"cd ..","parentMessageId":null,"role":"user"},{"id":"worldsim-base-1","message":"simulator@anthropic:~$ ls\n\nDocuments Downloads…
-
Dear @stepan-tsirkin ,
I have recently started using banduppy. I am reaching out regarding a critical Python issue I have noticed while using Banduppy. I see that the Unfolding class utilizes the `…
-
Dear Prof. Qijing Zheng,
I'm having problems extracting the unfolded band energies in data form. After printing the spectral function after unfolding I'm still getting the folded bands. Could you pl…