[CP2K:10400] STRESS TENSOR

[simin pahlavi]

Thank you very much 
Regards
Simin

On Friday, June 8, 2018 at 3:18:29 PM UTC+2, jgh wrote:
>
> Hi 
>
> NUMERICAL: calculation by finite differences 
> ANALYTICAL: use a formula according to the energy functional applied. 
>
> 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: simin pahlavi 
> Sent by: cp... at googlegroups.com <javascript:> 
> Date: 06/08/2018 02:52PM 
> Subject: Re: [CP2K:10400] STRESS TENSOR 
>
> Dear Juerg, 
> Thank you very much for your reply. 
> Could you please let me know where I can find the detail of the method. 
> I am new in Md and I want to know what is ANALYTICAL or NUMERICAL 
> calculations for example. 
> The only algorithm that I know is viral equations to calculate the 
> Pressure in MD simulation 
> Best regards 
> Simin 
> On Friday, June 8, 2018 at 2:25:58 PM UTC+2, jgh wrote:Hi 
>   
> definitely use ANALYTICAL. 
>   
> NUMERICAL is only for debugging and for some very rare cases. 
>   
> 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 
> Winterthurerstrasse 190 
> CH-8057 Zürich, Switzerland 
> --------------------------------------------------------------- 
>   
> -----cp... at googlegroups.com wrote: ----- 
> To: cp2k <cp... at googlegroups.com> 
> From: simin pahlavi   
> Sent by: cp... at googlegroups.com 
> Date: 06/08/2018 02:16PM 
> Subject: [CP2K:10396] STRESS TENSOR 
>   
> Hello CP2K users, 
> I have to simulate a system in high pressure condition with ab initio 
> molecular dynamics in NPT ensamble. 
> I am new in cp2k and I wanted to ask what kind of STRESS TENSOR 
> calculation is more relevant? 
> NUMERICAL? ANALYTICAL ?... 
>  Thanks in advance   
> Simin   
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