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

Dragon Don shin... at gmail.com
Sun Jul 11 12:19:56 UTC 2021


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 convergence. could 
you give me a hand, looking forward for your help!

The pics below are the part of the input and output.

 Dong


[image: QQ截图20210711202005.png][image: QQ截图20210711202109.png]

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