[CP2K-user] [CP2K:12936] Periodic efield and stress tensor

hut... at chem.uzh.ch hut... at chem.uzh.ch
Fri Feb 28 13:56:05 UTC 2020


because of insufficient testing and time I decided to disable
the feature. I don't have currently plans to revisit the problem.


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: "Pierre-André Cazade" 
Sent by: cp... at googlegroups.com
Date: 02/28/2020 01:11PM
Subject: [CP2K:12936] Periodic efield and stress tensor

Dear CP2K developers,

The use of the stress tensor in presence of a periodic electric field is still disabled, yet when I check the file qs_efield_berry.F in the development version (8.0), it seems that all contributions are correctly added to the virial. Is it disabled until further testing or disabled because some contributions are still missing?

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