[CP2K-user] [CP2K:16208] DIRECT_P_MIXING Approach

[Krack Matthias (PSI)]

Hi Hongyang

DIIS/Diag can provide indeed fast (often the fastest) convergence depending on the system type, but it requires an already pre-converged wavefunction and a filled DIIS buffer. The onset for DIIS/Diag is controlled by the input parameter EPS_DIIS<https://manual.cp2k.org/cp2k-8_2-branch/CP2K_INPUT/FORCE_EVAL/DFT/SCF.html#EPS_DIIS> (default: 0.1) and the DIIS buffer size by MAX_DIIS<https://manual.cp2k.org/cp2k-8_2-branch/CP2K_INPUT/FORCE_EVAL/DFT/SCF.html#MAX_DIIS> (default: 4). The default values are well chosen for most cases and their variation might not results in a significant gain. If you start with DIIS/Diag too early, the convergence can become unstable.

HTH

Matthias

Von: cp2k at googlegroups.com <cp2k at googlegroups.com> Im Auftrag von ma455... at gmail.com
Gesendet: Donnerstag, 11. November 2021 07:14
An: cp2k <cp2k at googlegroups.com>
Betreff: [CP2K:16208] DIRECT_P_MIXING Approach

Hi all,

I'm a newbie of using cp2k. I'm currently trying to perform all-electron basis sets calculations with the consideration of relativistic effect for heavy elements. I have tried all mixing approaches and found that only DIRECT_P_MIXING works. However, the convergence is slow. It seems the "P_Mix/Diag." SCF steps do not work well. When it changes to "DIIS/Diag." SCF, the convergence is much faster.

[微信截图_20211111171000.png]

I'm wondering are there any keywords that can make the DIIS/Diag. steps starting earlier?
Additionally, I'm new in relativistic effect calculation, I would really appreciate if there are any suggestions associated with that.

Thanks & Regards,
Hongyang
--
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<mailto:cp2k+unsubscribe at googlegroups.com>.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/d3c52742-e241-4e5a-98d0-06c18cd96114n%40googlegroups.com<https://groups.google.com/d/msgid/cp2k/d3c52742-e241-4e5a-98d0-06c18cd96114n%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/fbd97ca4f2184264984603d3bf9639c5%40psi.ch.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20211111/c5bd4182/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: image001.png
Type: image/png
Size: 34336 bytes
Desc: image001.png
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20211111/c5bd4182/attachment.png>