[CP2K:8079] problem with periodic Efield

Pankaj Mishra pkmis... at gmail.com
Mon Aug 22 11:53:37 CEST 2016


Dear Juerg, 

Thank you so much for your comment. If I understand your point correctly, 
in that case, this should not terminate the job with an error. Can you 
please be specific about line (just post the line), because line 256 of the 
routine is not the same in all version.  

Thank you 

regards,
Pankaj 


On Friday, 19 August 2016 09:09:18 UTC+2, jgh wrote:
>
> 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 
> <javascript:> 
> Winterthurerstrasse 190 
> CH-8057 Zürich, Switzerland 
> --------------------------------------------------------------- 
>
> -----cp... at googlegroups.com <javascript:> wrote: -----To: cp2k <
> cp... at googlegroups.com <javascript:>> 
> From: Pankaj Mishra 
> Sent by: cp... at googlegroups.com <javascript:> 
> 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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