Problem With Constant Electric Field

Matt W MattWa... at gmail.com
Wed Jun 19 16:28:31 CEST 2013


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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