Problem With Constant Electric Field

Pankaj Mishra pkmis... at gmail.com
Wed Jun 19 16:38:10 CEST 2013


Hi,
    Thank you for your reply. I want to see the effect of static field on 
single atom for my work. 
    As I have found, there are only 1 EFIELD option and other is Periodic 
EFIELD. Gaussian envelop in EFIELD is working fine. But Constant and Ramp 
are creating problem. What are the other electric field options? Do you 
mean applying as external potential?  What could you suggest in my case to 
at least run this? 

Thank you

Pankaj Mishra 

On Wednesday, 19 June 2013 16:28:31 UTC+2, Matt W wrote:
>
> Hi, just curious - why are you trying to run MD of an atom in a constant E 
> field??
>
> More to the point, there are several electric field options in cp2k. Some 
> are more experimental than others and work better or worse with other 
> options, So you might get better advice if you post what problem you're 
> actually trying to solve.
>
> Matt
>
> On Wednesday, 19 June 2013 10:34:40 UTC+1, Pankaj Mishra wrote:
>>
>> Dear All, 
>>
>> I am trying to NVE MD simulation with constant electric field for single 
>> Ne stom. But i am getting error 
>>
>> ***********************************************
>>  *** ERROR in cp_fm_syevd (MODULE cp_fm_diag) ***
>>  ************************************************
>>
>>  *** Matrix diagonalization failed ***
>>
>>  *** Program stopped at line number 215 of MODULE cp_fm_diag *** .
>>
>> It is working fine without electric field and gaussian envelop. But with 
>> constant and ramp, it is showing error. Here i am attaching my input file. 
>> I hope it will help you to find problem. 
>> It is very necessary for me. I hope for your suggestions. 
>>
>> Thank you so much 
>>
>
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