Open xdzhu opened 2 months ago
seems these two cube files are for charge extrapolation rather than those dumped from out_chg
switch. But I remember in the past @YuLiu98 had done something similar to solve this kind problems?
@YuLiu98 could you have a look if there is any lines of codes left unchanged?
seems these two cube files are for charge extrapolation rather than those dumped from
out_chg
switch. But I remember in the past @YuLiu98 had done something similar to solve this kind problems? @YuLiu98 could you have a look if there is any lines of codes left unchanged?
Indeed, these cube files are utilized for charge extrapolation in molecular dynamics or during relax/cell-relax processes. They are temporary and will be automatically deleted upon the successful completion of the tasks.
@pxlxingliang please double-check it.
Describe the bug
Why the charge file .cube still output when i set
out_chg=0
? This bug let the relax iteration speed goes slow because it writes charge file after every ION step. BTW, theout_stru=1
also failed, NO STRU output in every step, WHY? These params can work well in v3.6.0INPUT is like:![image](https://github.com/deepmodeling/abacus-develop/assets/55775434/d734e384-7c84-4942-8124-7d15d78861c3)
I have checked the INPUT has been read:
![image](https://github.com/deepmodeling/abacus-develop/assets/55775434/3073c560-0c4b-45b0-aba1-05619a6377fb)
However, OUT.ABACUS is like:![image](https://github.com/deepmodeling/abacus-develop/assets/55775434/e45e5755-778a-4307-bc4f-f67f1d4560e4)
Expected behavior
No response
To Reproduce
issue-output-flag.zip
VERSION AS BELOW:
Environment
No response
Additional Context
No response
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