hut... at chem.uzh.ch hut... at chem.uzh.ch
Fri Jun 8 12:25:52 UTC 2018


definitely use ANALYTICAL.

NUMERICAL is only for debugging and for some very rare cases.

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?
 Thanks in advance 
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