[CP2K:8416] How to specify deformation on simulation box

Yiyang yiyan... at asu.edu
Mon Nov 21 20:20:06 CET 2016


Hi Juerg,

Thank you for your suggestion.
However, although MSST can deform the box, it simulates only the shock 
Hugoniot state, which is not a general deformed state.
So we can not use it to study general deformation, especially at relatively 
low strain rate.

Regards
Yiyang  


On Saturday, November 19, 2016 at 7:16:54 AM UTC-7, jgh wrote:
>
> Hi 
>
> maybe this is for you? 
>
> https://manual.cp2k.org/trunk/CP2K_INPUT/MOTION/MD/MSST.html 
>
> regards 
>
> Juerg 
> -------------------------------------------------------------- 
> Juerg Hutter                         Phone : ++41 44 635 4491 
> Institut für Chemie C                FAX   : ++41 44 635 6838 
> Universität Zürich                   E-mail: hut... at chem.uzh.ch 
> <javascript:> 
> Winterthurerstrasse 190 
> CH-8057 Zürich, Switzerland 
> --------------------------------------------------------------- 
>
> -----cp... at googlegroups.com <javascript:> wrote: -----To: cp2k <
> cp... at googlegroups.com <javascript:>> 
> From: Yiyang 
> Sent by: cp... at googlegroups.com <javascript:> 
> Date: 11/18/2016 06:40PM 
> Subject: [CP2K:8416] How to specify deformation on simulation box 
>
> Hello, 
> I wonder if there is a command to deform the simulation box with 
> constantstrain rate, so we can simulate the box under tension, compression 
> or shear? 
> I have searched the CP2K manual website for this but without any luck. 
> Thank you. 
> Regard,Yiyang 
>
>
>
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