[CP2K-user] [CP2K:18859] Apply hybrid functional HSE06 on calcualting weak interaction organic molcule pentacene

[Zac Smith]

Thanks Matthias. It works.

On Thursday, May 25, 2023 at 6:14:18 AM UTC-4 Krack Matthias wrote:

> Hi Zac
>
>  
>
> It is common practice to converge the system first using GGA and to use 
> the wavefunction restart file for a consecutive run with HFX (SCF_GUESS 
> RESTART).
>
> You should also consider the warning about the cutoff radius.
>
>  
>
> HTH
>
>  
>
> Matthias
>
>  
>
> *From: *cp... at googlegroups.com <cp... at googlegroups.com> on behalf of Zac 
> Smith <qingxi... at gmail.com>
> *Date: *Thursday, 25 May 2023 at 07:49
> *To: *cp2k <cp... at googlegroups.com>
> *Subject: *[CP2K:18849] Apply hybrid functional HSE06 on calcualting weak 
> interaction organic molcule pentacene
>
> Dear All,
>
> I ran single point energy calculations using the hybridized functional 
> HSE06, and the input file was a 1x1x1 system with a pentacene structure 
> consisting of 72 atoms( 2 x C22H14 )and a basis set of 6-31G*. But the 
> output file shows that it is difficult to complete the convergence. Do you 
> have any suggestions? I attach the input and output files for your 
> reference.
>
>  
>
>  
>
> Have a good day
>
> Zac
>
> -- 
> 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+uns... at googlegroups.com.
> To view this discussion on the web visit 
> https://groups.google.com/d/msgid/cp2k/a0a50d18-e9ac-45fb-8e5f-f8e6ad8fd1den%40googlegroups.com 
> <https://groups.google.com/d/msgid/cp2k/a0a50d18-e9ac-45fb-8e5f-f8e6ad8fd1den%40googlegroups.com?utm_medium=email&utm_source=footer>
> .
>

-- 
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/ee4d1ea1-ca4d-4594-8ad8-b27120006210n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230526/d09b3e27/attachment.htm>