[CP2K-user] [CP2K:16911] pseudo-potential with new partition of core and valence electrons

[Krack Matthias (PSI)]

Hello

You can try an all-electron calculation (POTENTIAL ALL) using the GAPW<https://manual.cp2k.org/cp2k-9_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/QS.html#METHOD> method instead of the default GPW method.

Matthias

From: "cp2k at googlegroups.com" <cp2k at googlegroups.com> on behalf of Yongnian Qi <yunai238471 at gmail.com>
Reply to: "cp2k at googlegroups.com" <cp2k at googlegroups.com>
Date: Tuesday, 3 May 2022 at 12:11
To: "cp2k at googlegroups.com" <cp2k at googlegroups.com>
Subject: [CP2K:16910] pseudo-potential with new partition of core and valence electrons

Dear experts,
I have tried to model the high temperature behavior of silicon, using a different pseudo-potential, which treats the 2s and 2p as valence electrons as well. However, I cannot find this kind of pseudo-potential, and the pseudo-potential created by ATOMPAW only support ABINIT and QE code. Can you give me some suggestions? any help will be of great appreciate.
Best regards,
Yongnian, Qi
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