[CP2K-user] [CP2K:20355] Re: D3_EXCLUDE_KIND notation

[Sam Varner]

Hi Marcella,

Thank you for the reply!

When you say coordinates' list, do you mean the &COORD section withing the 
&SUBSYS section? Does the order of the &KIND sections matter at all? Also, 
do you know if it is indexed starting at 0 or at 1?

Just to make sure I am understanding, here is an example set of COORDS:
H ... ... ...
O ... ... ...
H ... ... ...
Na ... ... ...

So, in this case, is it correct to say that if I want to exclude Na from 
the D3 corrections, the I should use D3_EXCLUDE_KIND 2 ? (since H appears 
first, O second, and Na third).

Thanks again for the help!

Best,
Sam

On Monday, June 17, 2024 at 11:55:15 PM UTC-7 Marcella Iannuzzi wrote:

> Hello Sam,
>
> The required index is the order of appearance in the coordinates' list.
> Regards
> Marcella
>
> On Tuesday, June 18, 2024 at 12:08:10 AM UTC+2 varn... at gmail.com wrote:
>
>> Hello,
>>
>> I have a very simple question about the D3_EXCLUDE_KIND method.
>>
>> In the system definition, the KINDS are specified using elements symbols, 
>> e.g. H, O, Au and so forth. However, D3_EXCLUDE_KIND is asking for 
>> integers. Are the integers simply determined based on the order you specify 
>> in KIND? Are they indexed from 0 or from 1? Or is it the element number? 
>> (e.g. H corresponds to 1 and O corresponds to 8).
>>
>> Thank you for the help!
>>
>> Best,
>> Sam
>>
>

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/7281ef45-5f20-4137-b983-814282151b70n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20240619/fc33a193/attachment.htm>