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

[Rajorshi Chattopadhyay]

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/|
   *
 * /| |
   *
 * / \
 subsys/external_potential_types.F:1570

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

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