James Misaka

> Hi @QuantumMisaka, set `init_wfc` to `file` and abacus can do calculation continue even the wfc file does not exist, this may confuse some user. Recently, I am changing the...

@pxlxingliang any update?

@maki49 @xuan112358 What's your version of ABACUS and LibRI/LibComm for test ？ in my ABACUS 3.8.3 (8b048f4) and LibRI 0.2.1.0, LibComm 0.1.1, the problem still exists. Dependencies； Intel-OneAPI 2023.0, LibXC...

@xuan112358 Sure [Fe-HSE-relax.tar.gz](https://github.com/user-attachments/files/17932907/Fe-HSE-relax.tar.gz) I guess the problem may be on the case of `nspin=2`

@Shen-Zhen-Xiong I'm trying to testing your system with the newest LibRI. but your system is much large and complex, it is common to have hard convergence. For reference. issue #3343...

@Shen-Zhen-Xiong I've changed your input setting by: ``` INPUT_PARAMETERS #Parameters (1.General) suffix Cr stru_file STRU kpoint_file KPT pseudo_dir /lustre/home/2201110432/example/abacus/PP orbital_dir /lustre/home/2201110432/example/abacus/ORB calculation scf ntype 2 nspin 2 # kspacing 0...

I've done lots of test, the INPUT and KPT for this test case is weird @pxlxingliang can you edit KPT to `3 3 3` and do more parallel test to...

Note: the relative mass in `STRU` for Si is 1.000, which is non-physical, but I have no idea about how this will affect the randomness of result

Would that means that `nspin=2` calculation using LibXC in ABACUS (including mGGA like `MGGA_X_R2SCAN+MGGA_C_R2SCAN` and HSE-LibRI) will give WRONG results ?

@dyzheng Any update of this issue ?