[CP2K:8079] problem with periodic Efield

Pankaj Mishra pkmis... at gmail.com
Mon Aug 22 12:29:23 UTC 2016

Dear Juerg, 

Here, I have one question with you reply.
I did the same simulation with CP2K version 2.6 and 3.0. 
In CP2K version 2.6:  SCF doesn't converge in first time within 50 steps.  
Then it goes to check convergence and SCF converges next time within 20 
In CP2K version 3.0:  SCF doesn't converge in first time within 50 steps.  
But before going to further check SCF, simulation aborts after "Hirschfeld 
Charges" calculation with error "Stress tensor for periodic E-field not 
implemented". I am able to see the stress tensor calculation at this point. 
>From this point, " MD_ENERGIES| Initialization proceeding" takes place. If 
SCF steps were solved at first place, why it abort next time? 

Now coming to your comment of calculating the wrong stress tension in older 
version like 2.6, can this affect the dynamics for applying berry-phase 
periodic efield? 

I hope for your comment. 

Thank you 


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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