[CP2K-user] [CP2K:17034] Re: SCF convergence - CoO for XAS Calculation

['Börries von Seggern' via cp2k]

Dear Marcella,
thanks a lot for the advice!
I`ll try it again with the standard for EPS_SCHWARZ.
Kind regards,

Börries

Marcella Iannuzzi schrieb am Dienstag, 24. Mai 2022 um 17:35:02 UTC+2:

>
>
> Dear Börries, 
>
> The calculation in CoO_calc_DIAG.out also did not converge. 
> Actually the SCF shows a rather weird behaviour. 
> The difference in number of ERIs  integrals- and then in timings- between 
> the two calculations (OT and DIAG) is rather large, and it is caused by the 
> setting of
> EPS_SCHWARZ 1.0E-5 
> in the OT calculation. This value is absolutely too large, and might also 
> be one of the reasons why the ground state electronic structure does not 
> converge.
> It is not recommendable to start the XAS calculation before obtaining a 
> well converged ground state. 
>
> Regards
> Marcella
>
> On Tuesday, May 24, 2022 at 4:50:41 PM UTC+2 boerries.v... at googlemail.com 
> wrote:
>
>> Hey guys,
>> I`m intrested in calculating XAS Spectra of various transition metal 
>> oxides and wanted to do some reference calculations. Unfortunately my 
>> calculation for Cobalt oxide (CoO) fails to converge completely using the 
>> OT method and is very very demanding using the DIAG method. Am I missing 
>> something or is this really standard behaviour?
>> Please find some input and output files attached, the OT calculation has 
>> been performed using 12 cores of a Xeon Skylake 6130, while the DIAG 
>> calculation has been performed on 24 cores of 2 Xeon Skylake 6130s.
>> Thanks a lot for any advice,
>>
>> Börries
>>
>

-- 
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/c77a2af6-190f-4731-93a4-14266790c8e2n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20220525/21e6306d/attachment.htm>