[CP2K-user] [CP2K:16844] invalid potential type

[Eric Ledieu]

thank you so much! that seems to have fixed it. 

On Tuesday, April 12, 2022 at 11:46:03 AM UTC-5 Matthias Krack wrote:

> Hi Eric
>
>  
>
> You have to provide valid keys (pseudopotential labels) from the database 
> file GTH_POTENTIALS like “GTH-PBE-q4” for C, e.g. in case you are using PBE 
> as XC functional.
>
>  
>
> Matthias   
>
>  
>
> *From: *"cp... at googlegroups.com" <cp... at googlegroups.com> on behalf of 
> Eric Ledieu <eric.ledi... at gmail.com>
> *Reply to: *"cp... at googlegroups.com" <cp... at googlegroups.com>
> *Date: *Tuesday, 12 April 2022 at 18:32
> *To: *"cp... at googlegroups.com" <cp... at googlegroups.com>
> *Subject: *[CP2K:16842] invalid potential type
>
>  
>
> Dear CP2K community,
>
>  
>
> I am new both to CP2K and ab initio, and I seem to be running into a bit 
> of an issue when it comes to picking potentials. I am running a simple bond 
> formation test in a vacuum. I adapted the ab initio script from the water 
> box exercise, but when I made adjustments to include different kinds of 
> atoms (or tried a different basis set) I ran into some issues. had to 
> switch basis files, as my test molecule has chlorine. I tried a couple 
> different basis files, including GTH_BASIS_SETS and GTH_MOLOPT. I always 
> get some variant of the following error message.
>
>  
>
>
>  *******************************************************************************
>  *   ___                                                                   
>     *
>  *  /   \                                                                 
>      *
>  * [ABORT]                                                                 
>     *
>  *  \___/    An invalid potential type <TZV2P-MOLOPT-GTH-q4> was specified 
> for *
>  *    |                             the atomic kind <C                     
>     *
>  *  O/|                                                                   
>      *
>  * /| |                                                                   
>      *
>  * / \                                                   
>  qs_kind_types.F:2354 *
>
>  *******************************************************************************
>
> Does any one have any clues as to what I am doing wrong? here are the 
> basis file selection segments and the atom definition section of my input 
> script.
>
>  
>
>   &DFT
>     ! basis sets and pseudopotential files can be found in cp2k/data
>     BASIS_SET_FILE_NAME BASIS_MOLOPT
>     POTENTIAL_FILE_NAME GTH_POTENTIALS
>
>     ! Charge and multiplicity
>     CHARGE 0
>     MULTIPLICITY 1
>
>  
>
> ... [skipping to kind section] ...
>
>  
>
>     ! atom coordinates can be in the &COORD section,
>     ! or provided as an external file.
>     &TOPOLOGY
>       COORD_FILE_NAME vac.xyz
>       COORD_FILE_FORMAT XYZ
>     &END
>
>     ! MOLOPT basis sets are fairly costly,
>     ! but in the 'DZVP-MOLOPT-SR-GTH' available for all elements
>     ! their contracted nature makes them suitable
>     ! for condensed and gas phase systems alike.
>     &KIND H
>       BASIS_SET TZV2P-MOLOPT-GTH
>       POTENTIAL TZV2P-MOLOPT-GTH-q1
>     &END KIND
>     &KIND O
>       BASIS_SET TZV2P-MOLOPT-GTH
>       POTENTIAL TZV2P-MOLOPT-GTH-q6
>     &END KIND
>     &KIND C
>       BASIS_SET TZV2P-MOLOPT-GTH
>       POTENTIAL TZV2P-MOLOPT-GTH-q4
>     &END KIND
>     &KIND N
>       BASIS_SET DZVP-MOLOPT-SR-GTH
>       POTENTIAL DZVT-MOLOPT-SR-GTH-q5
>     &END KIND
>     &KIND Cl
>       BASIS_SET DZVP-MOLOPT-SR-GTH
>       POTENTIAL DZVP-MOLOPT-SR-GTH-q7
>     &END KIND
>   &END SUBSYS
>
>  
>
>  
>
> any help or leads would be much appreciated, thank you.
>
> -Eric
>
>  
>
> -- 
> 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.
> To view this discussion on the web visit 
> https://groups.google.com/d/msgid/cp2k/9303eab6-c5cb-4226-9de2-e9aadaac3c0fn%40googlegroups.com 
> <https://groups.google.com/d/msgid/cp2k/9303eab6-c5cb-4226-9de2-e9aadaac3c0fn%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/ef889837-3813-4d9c-b1d0-9548ab017604n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20220412/2c9decc5/attachment-0001.htm>