[CP2K-user] Geometry Optimization for Copper

[yulei wang]

Hi Matt

Thank you for your help. I had tried to set EPS_SCF as 1.0E-06, but the 
result is similar to before.  

And I have a question about POISSON_SOLVER PERIODIC. If I just want to 
repeat the periodicity in both X and Y directions, it will report an error 
as "Illegal combination of periodicity and Poisson solver periodic3d". How 
can I setting parameters to achieve my goal.

Thanks
Yulei Wang

在 2020年6月19日星期五 UTC+8下午6:23:43，Matt W写道：
>
> Your scf convergence criteria is not good enough, you should have EPS_SCF 
> much smaller, maybe 10-6 to ensure energies are converged to at least micro 
> hartree level.
>
> I am not at all sure that the electric field and poisson solver work with 
> k-points. I also don't have experience with the implicit psolver to comment 
> on that setup. I'd remove that and check you can optimize a slab with 
> periodic boundaries first then tackle the more complicated problem 
> afterwards.
>
> Matt
>
> On Friday, June 19, 2020 at 8:20:26 AM UTC+1, yulei wang wrote:
>>
>> Hello all, 
>>
>> I am fairly new to cp2k so I believe this problem is easily 
>> resolvable.  I am doing structural optimization of periodic copper surface 
>> under the action of electric field,  and I fixed 3 atomic layers below ( 
>> input file is cu.inp and date.coord).  I get the wrong results as the 
>> position of atom 7 is too high compared to other atoms in the same layer 
>> (the result is in cu-pos-1.xyz). It is undoubtedly unreasonable, and 
>> then I tried to do the  geometry optimization without the action of 
>> electric field, and the result is just the same. Any ideas?
>>
>> Thank you for your help or advice. 
>>
>> Best Regards, 
>> Yulei Wang
>>
>
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