Yu Liu

@AsTonyshment could you look into the issue?

I tested **601_NO_TDDFT_CO** on my workstation, and it seems another problem was caused by hsolver. @lyb9812 can you look into this issue? ``` AddressSanitizer:DEADLYSIGNAL ================================================================= ==2700559==ERROR: AddressSanitizer: SEGV on unknown...

> I tested **601_NO_TDDFT_CO** on my workstation, and it seems another problem was caused by hsolver. > > [@lyb9812](https://github.com/lyb9812) can you look into this issue? > > ``` > AddressSanitizer:DEADLYSIGNAL...

I cannot reproduce this issue on my workstation, @kirk0830 could you please check which PR introduces this bug?

> If we set nstep = 0, could the esolver perform this "dry run"? [@YuLiu98](https://github.com/YuLiu98) ``` { Input_Item item("relax_nmax"); item.annotation = "number of ion iteration steps"; item.reset_value = [](const Input_Item&...

> I recommend extxyz format to store energy ,atom force, stress, atom velocity and other information, and which can be viewed in ASE and Ovito > > Introduction to extxyz...