ahxbcn issues

Results 3 issues of


                                            ahxbcn

Inconsistent SCF energy with different kpar settings and number of MPI processes/OpenMP threads

### Describe the bug During the process of testing kpar to accelerate calculation, I found that different kpar can result in different SCF energy. | kpar | MPI processes |...

Questions

Set write `STRU_NOW.cif` at each step of `relax` and `cell-relax` calculation as default

### Background For both relax and cell-relax calculations, when `out_stru` is set to True, the files $STRU_ION${istep}_D$ and `STRU_NOW.cif` will be output at each relaxation step. If `out_stru` remains at...

Input&Output

Refactor

`ELF.cube` outputed by `out_elf 1` may contain many NaNs for LTSv3.10.0 and 3.9.0.13

### Describe the bug The outputed `ELF.cube` may contain many NaNs in vacuum, and cannot be properly visualized by VESTA. The following files are my calculation on single-layer CrCl3. [CrCl3-AFM-LTSv3.10.tar.gz](https://github.com/user-attachments/files/22587313/CrCl3-AFM-LTSv3.10.tar.gz)...