[CP2K:10400] STRESS TENSOR

[hut... at chem.uzh.ch]

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
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
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-----cp... at googlegroups.com wrote: -----
To: cp2k <cp... at googlegroups.com>
From: simin pahlavi 
Sent by: cp... at googlegroups.com
Date: 06/08/2018 02:52PM
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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