[CP2K-user] [CP2K:18727] How to specify deformation on simulation box

[wenxue ma]

Dear user，

I have just learned CP2K for few months. I have met the same problems, I 
want to konow how to apply a constant strain for a system. We want to 
calculate the strain-stress curves. Do you solve your problems? Could you 
offer some advice for this question? 
Thank you for your reply.

Yiyang 在 2016年11月22日 星期二凌晨3:20:06 [UTC+8] 的信中寫道：

> 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 
>> <+41%2044%20635%2044%2091> 
>> Institut für Chemie C                FAX   : ++41 44 635 6838 
>> <+41%2044%20635%2068%2038> 
>> Universität Zürich                   E-mail: hut... at chem.uzh.ch 
>> Winterthurerstrasse 190 
>> CH-8057 Zürich, Switzerland 
>> --------------------------------------------------------------- 
>>
>> -----cp... at googlegroups.com wrote: -----To: cp2k <cp... at googlegroups.com> 
>>
>> From: Yiyang 
>> Sent by: cp... at googlegroups.com 
>> 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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