James Misaka

Added: SCAN0 have the likely problem

> Finetune with `numb_steps: 0` will save only one head model, while `change-bias` will keep multi-head model, which is expected. Thanks! However the oversize of `change-bias` model is also a...

@njzjz They print the same results ``` (base) [2201110432@wm2-data01 fine2]$ diff allkeys_base.txt allkeys_cbias.txt (base) [2201110432@wm2-data01 fine2]$ ``` [allkeys_base.txt](https://github.com/user-attachments/files/17742093/allkeys_base.txt) [allkeys_cbias.txt](https://github.com/user-attachments/files/17742094/allkeys_cbias.txt)

> 2. How can I restart HSE SCF calculation properly if a complete SCF is not done? Because total SCF is not done, charge file will not be written, I'm...

@dyzheng @PeizeLin May this problem need together view and work ?

I complete a HSE SCF calculation by using 'scf_the 1e-6' and `mixing_gg0 0` in Fe-bcc system above. The time cost is below: ``` TIME STATISTICS -------------------------------------------------------------------------------------- CLASS_NAME NAME TIME(Sec) CALLS...

> Here are some tests of convergence steps. > > gg0 loop0,broyden loop0,pulay loop1,broyden loop1,pulay > 0.0 36 35 22 22 > 0.2 30 36 19 21 > 0.4 31...

> @QuantumMisaka, Do you want more discussion, or we can close this issue? There is some update, I'll have more discussion later

I am testing HSE computation performance on these FeCx systems below 1. Fe2C  which have 16 Fe atoms and 8 C atoms in a 6.4 * 6.4 * 5.6...

I noticed that the `KPT` is much larger that the selected criterion `ka > 25A`, so I'm doing test in a proper KPT