[CP2K:8079] problem with periodic Efield

hut... at chem.uzh.ch hut... at chem.uzh.ch
Fri Aug 19 09:09:14 CEST 2016


Hi

the stress tensor for periodic E-fields is not tested and we
put a stop in order to prevent its usage. 
In earlier versions this was not the case (no stop, but incorrect
stress tensor).

regards

Juerg

PS If you want to test the functionality, you can remove line 256
   from file qs_efield_berry.F. 
--------------------------------------------------------------
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: Pankaj Mishra 
Sent by: cp... at googlegroups.com
Date: 08/18/2016 03:39PM
Subject: [CP2K:8079] problem with periodic Efield

Dear all,

I am trying to run a MD simulation with periodic_efield. But I am getting the error. 

" Stress tensor for periodic E-field not implemented" 

I am not able to identify  the error. I just like to mention that I am using OT. I was able to run the same script before. Can this be a installing issue (which doesn't seem to me)? 
Hope to see some suggestion
I will be very thankful for any suggestion in this direction.  

Thank you so much 

best regards,
Pankaj 




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