[CP2K:8079] problem with periodic Efield

[Pankaj Mishra]

Dear Juerg, 

Please comment on this point as I am interested to know the root of this 
problem. I hope to hear you.

regards,
Pankaj 



On Monday, 22 August 2016 14:29:24 UTC+2, Pankaj Mishra wrote:
>
> 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 
> steps. 
> 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 
>
> 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 
>> 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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