[CP2K-user] [CP2K:17953] Relativistic correction regarding

[Krack Matthias (PSI)]

Hi

(scalar)-relativistic corrections are included in all GTH pseudopotentials, i.e. the pseudopotentials have been fitted based on relativistic atomic all-electron wavefunctions. Relativistic corrections can only be applied explicitly in all-electron calculations (check this input section<https://manual.cp2k.org/cp2k-2022_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/RELATIVISTIC.html>). These corrections, however, are not applicable with the basis sets in BASIS_MOLOPT_AcPP1 and the corresponding GTH potentials in AcPP1_POTENTIALS.

HTH

Matthias

Von: cp2k at googlegroups.com <cp2k at googlegroups.com> Im Auftrag von Niharendu Choudhury
Gesendet: Samstag, 29. Oktober 2022 15:21
An: cp2k <cp2k at googlegroups.com>
Betreff: Re: [CP2K:17952] Relativistic correction regarding

Dear all,
As mentioned above, I am using BASIS_MOLOPT_AcPP1
and related files for actinides.How can I apply relativistic correction
in these calculations (both Gep OPT and BOMD)?
I am using CP2k 7.0.1

Regards
N Choudhury

On Tuesday, July 26, 2022 at 2:04:35 PM UTC+5:30 jgh wrote:
Hi

have a look in BASIS_MOLOPT_AcPP1 in the data directory.

regards

Juerg Hutter

________________________________________
From: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of Niharendu Choudhury <nihar... at gmail.com>
Sent: Tuesday, July 26, 2022 8:18 AM
To: cp2k
Subject: [CP2K:17383] Basis sets and potentials for Actinides

Are the basis sets and potentials for actinides e.g. U, Pu etc available?

It is not included in the CP2K distribution.

Can anybody help me in this matter?

Regards
N. Choudhury

--
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<mailto:cp2k+uns... at googlegroups.com>.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/5dc8bf25-b135-4abf-8935-a3fe61bfe94fn%40googlegroups.com<https://groups.google.com/d/msgid/cp2k/5dc8bf25-b135-4abf-8935-a3fe61bfe94fn%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<mailto:cp2k+unsubscribe at googlegroups.com>.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/f6a83b29-ddec-45a9-ba6d-778918488687n%40googlegroups.com<https://groups.google.com/d/msgid/cp2k/f6a83b29-ddec-45a9-ba6d-778918488687n%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/ZRAP278MB08274D939E1C362590E2AEAFF4359%40ZRAP278MB0827.CHEP278.PROD.OUTLOOK.COM.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20221029/e578b2b4/attachment.htm>