[CP2K-user] [CP2K:16624] Problem in GAPW all-electron calculation

Rajorshi Chattopadhyay rajorshichat at gmail.com
Wed Feb 23 13:41:03 UTC 2022

Dear All,

I am trying to perform a geometry optimization calculation of La2Cl7-. I am
trying to use the all-electron cc-pVQZ-X2C basis set for La (from
https://www.basissetexchange.org/) and TZVP-MOLOPT-GTH basis set with GTH
PP for Cl. However, I am getting the following error.

 *   ___
 *  /   \
 * [ABORT]
 *  \___/  The requested atomic potential <ALL> for element <LA> was not
found *
 *    |                      in the potential file <POTENTIAL>
 *  O/|
 * /| |
 * / \

I have attached my input file and basis set file for reference. I am not
being able to find out whether this error is due to some syntax error in my
input file or is it because all-electron calculations cannot be combined
with frozen core calculations in cp2k GAPW.

Thanking in advance for your help/suggestions.

With Regards,
Rajorshi Chattopadhyay,
PhD Researcher in Mineralogy/Crystallography,
Institut für Geologie und Mineralogie,
Universität zu Köln, Germany

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/CACTJSRe%3DO6BzHvsnS4Srv9gL95Ct09MdeT-%2BOwBRz%2BQbJ84y5g%40mail.gmail.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20220223/a82e8b1a/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: main.inp
Type: chemical/x-gamess-input
Size: 2181 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20220223/a82e8b1a/attachment.inp>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: basis_cc-pVQZ-X2C
Type: application/octet-stream
Size: 25405 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20220223/a82e8b1a/attachment.obj>

More information about the CP2K-user mailing list