[CP2K-user] [CP2K:15715] PRESSURE TOLERANCE problems when doing cell opt with strain on 2D slab

Thomas Kühne tku... at gmail.com
Mon Jul 12 12:10:27 UTC 2021

Dear Dragon Don?, 

converging the pressure up to 100 bar is a though call and -1345 bar not that far off. 
If, however, you are not satisfied by the deviation you simply need to need optimize 
for longer. But, be aware that the stress tensor sensitively depends on your SCF 
convergence criterium, so a tight convergence also there is critical! 

Thomas Kühne

> Am 11.07.2021 um 14:24 schrieb Dragon Don <shin... at gmail.com>:
> Hi everyone!
>   Now, I am doing a cell opt with strain by fixing the cell size, while there is a problem that the pressure tolerance can not converge. Could you please give me a hand, looking forward for your help!
>   ps. The pics below are the part of the input and output,respectively.
>  Don<QQ截图20210711202005.png><QQ截图20210711202109.png>
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> <QQ截图20210711202005.png><QQ截图20210711202109.png>

Thomas D. Kühne
Dynamics of Condensed Matter
Chair of Theoretical Chemistry
University of Paderborn
Warburger Str. 100
D-33098 Paderborn
thomas... at upb.de

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