wqzhou

@pxlxingliang could you have a look?

I also made tests by using GNU image @dyzheng, I find the calculations are also unstable, but better than Intel image:  But for unconverged INPUT, the calculations are more...

As for different version: see [link](https://app.bohrium.dp.tech/abacustest/?request=GET%3A%2Fapplications%2Fabacustest%2Fjobs%2Fjob-ni-version-abacustest-v0.3.113-5ffcfa). ### For v3.3.2, the results of `STRU1` and `STRU2` are different:  ### For v3.4.0, the results of `STRU1` and `STRU2` with different MPI...

I choose some commit to make tests, see the [link](https://app.bohrium.dp.tech/abacustest/?request=GET%3A%2Fapplications%2Fabacustest%2Fjobs%2Fjob-ni-34-35-abacustest-v0.3.113-3d1b47). For 38766b4a, 2023/9/28:  For 2ffa3d4e, 2023/10/9. It looks like drho changes after this commit:  For 77f178d0, 2023/10/26: ...

I try the commit a5abaea0, which is just before 2ffa3d4:  I confirm this change happen at 2ffa3d4, see [link](https://app.bohrium.dp.tech/abacustest/?request=GET%3A%2Fapplications%2Fabacustest%2Fjobs%2Fjob-ni-commit-abacustest-v0.3.113-6f880d).

I try `mixing_type = pulay` and `mixing_ndim=21` at a5abaea, and get the result. It looks like old pulay (broyden now) is not stable in this case?  [link](https://app.bohrium.dp.tech/abacustest/?request=GET%3A%2Fapplications%2Fabacustest%2Fjobs%2Fjob-ni-old-input-abacustest-v0.3.113-5bbf19)

@Qianruipku I try different `mixing_gg0=0` and `scf_thr_type=1` at 2ffa3d4e, and find the result is same as Broyden result of a5abaea0: see the [link](https://app.bohrium.dp.tech/abacustest/?request=GET%3A%2Fapplications%2Fabacustest%2Fjobs%2Fjob-ni-gg0-scf-abacustest-v0.3.113-e43de8). For a5abaea0: ``` START CHARGE : atomic...

@denghuilu could you have a look and leave a suggestion?

@dyzheng could you have a look?

After many tests, I make sure that `UnitCell::read_atom_positions` works well. But in `atomic_rho`, `STRU1` and `STRU2` will result in different `startmag_type` if `startmag_type==1`, ABACUS will initialize the charge density by:...