[CP2K-user] [CP2K:18946] Re: Can CP2K maintain ALPHA_ BETA_ Is GAMMA constant in NPT_F?

Matt Watkins mattwatkinsuk at gmail.com
Wed Jun 21 07:23:20 UTC 2023

I don't believe so. You can run NPT_I to keep the cell shape constant 
whilst allowing the volume to alter correctly.

On Saturday, 17 June 2023 at 05:47:24 UTC+1 陈东 wrote:

> Dear CP2K group:
> When performing NPT_F simulations, the box may become tilted. Is there a 
> method to ensure that the box undergoes independent variation along the xyz 
> directions without tilting?

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