[CP2K:8334] Re: comparing energies of finite clusters in boxes of different size

Megha Anand meghaan... at gmail.com
Thu Nov 3 20:01:43 CET 2016


Thank you so much Matt!

Best regards,
Megha

On Wed, Nov 2, 2016 at 10:53 AM, Matt W <MattWa... at gmail.com> wrote:

> Hi,
>
> above a certain box size for a given system the energy should be
> essentially constant for the isolated system. There may be some noise if
> you change the box size if your cutoff is not sufficiently large.
>
> If you are paranoid (careful) you could rerun smaller systems in your
> largest cell and check that the energies are consistent (note you can
> restart from wfn files whilst changing the box, so this shouldn't be very
> expensive).
>
> Matt
>
>
> On Tuesday, November 1, 2016 at 10:24:14 PM UTC, Megha Anand wrote:
>>
>> Dear CP2K friends,
>>
>> Is it correct to obtain relative energy from the energies of optimized
>> structures in boxes of different size?
>>
>> I am doing non-periodic computations on finite clusters of different
>> stoichiometry using MT poisson solver. My box sizes is therefore different
>> for each structure. How do I get their relative energy?
>>
>> Even though these are non-periodic computations, isn't the energy
>> affected by the box size. What is the usual practice and recommendation.
>>
>> Thanks in advance for taking time to read and answer my question.
>>
>> Best regards,
>> Megha
>>
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