You received this message because you are subscribed to a topic in the Google Groups "cp2k" group.
To unsubscribe from this topic, visit https://groups.google.com/d/topic/cp2k/Fq7KIFMXgLg/unsubscribe.
To unsubscribe from this group and all its topics, send an email to cp2k+uns...@googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/ZR0P278MB0759E59A07082EAE0812E9D99F949%40ZR0P278MB0759.CHEP278.PROD.OUTLOOK.COM.
You received this message because you are subscribed to a topic in the Google Groups "cp2k" group.
To unsubscribe from this topic, visit https://groups.google.com/d/topic/cp2k/Fq7KIFMXgLg/unsubscribe.
To unsubscribe from this group and all its topics, send an email to cp2k+uns...@googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/616e6675-7aa5-4760-a421-3dafb4bd109fn%40googlegroups.com.
To unsubscribe from this group and stop receiving emails from it, send an email to
cp2k+uns...@googlegroups.com.
To view this discussion on the web visit
https://groups.google.com/d/msgid/cp2k/a93afdd6-ccf4-4560-b8c8-f93a265333a0n%40googlegroups.com.
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). 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: cp...@googlegroups.com <cp...@googlegroups.com>
Im Auftrag von Niharendu Choudhury
Gesendet: Samstag, 29. Oktober 2022 15:21
An: cp2k <cp...@googlegroups.com>
To unsubscribe from this group and stop receiving emails from it, send an email to
cp2k+uns...@googlegroups.com.
To view this discussion on the web visit
https://groups.google.com/d/msgid/cp2k/f6a83b29-ddec-45a9-ba6d-778918488687n%40googlegroups.com.