[CP2K-user] Geometry Optimization for Copper

Matt W mattwa... at gmail.com
Sat Jun 20 14:01:55 UTC 2020


Add periodic XYZ in the cell section as well as the psolver section.

On Saturday, June 20, 2020 at 4:31:55 AM UTC+1, yulei wang wrote:
>
> 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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