[CP2K:10396] STRESS TENSOR

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

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  
  -- 
 You received this message because you are subscribed to the Google Groups "cp2k" group.
 To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+uns... at googlegroups.com.
 To post to this group, send email to cp... at googlegroups.com.
 Visit this group at https://groups.google.com/group/cp2k.
 For more options, visit https://groups.google.com/d/optout.