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#1 2026-08-13 15:18:03
- Dirk
- Member
- Registered: 2021-04-02
- Posts: 11
recent changes in CP2K
Hello,
I am currently testing the xtb2 implementation in CP2k (version 2026.2) via tblite.
Upon creating input files with the latest download release of multiwfn I became aware that
it does not take the latest syntax changes of CP2k into account.
Essentially all jobs aiming at cell optimisation with xtb2 (via tblite) will fail, because there
are changes in syntax style.
As far as I can see the
TYPE DIRECT_CELL_OPT #Geometry and cell are optimized at the same time. Can also be GEO_OPT, MD
is not supported by CP2k any longer and instead of
&QS
METHOD xTB
&xTB
&TBLITE
METHOD GFN2
&END TBLITE
&END xTB
&END QS
it should be:
&QS
METHOD xTB
&XTB
GFN_TYPE TBLITE
SCC_MIXER AUTO
&TBLITE
METHOD GFN2
ACCURACY 1.0
&END TBLITE
&END XTB
It would be great if you could include these changes in the next multiwfn release, which is really great for
setting up input files for CP2k !
Thank you very much in advance, Dirk
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#3 2026-08-14 06:48:22
- Dirk
- Member
- Registered: 2021-04-02
- Posts: 11
Re: recent changes in CP2K
Great. Thank you very much !
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#5 2026-08-19 08:43:35
- Dirk
- Member
- Registered: 2021-04-02
- Posts: 11
Re: recent changes in CP2K
Sorry for the repeated request, but there is still a remaining issue with the input generated by multiwfn:
*******************************************************************************
* ___ *
* / \ *
* [ABORT] The specified keyword 'TYPE' is not available anymore: The keyword *
* \___/ MOTION/CELL_OPT/TYPE has been removed because cell optimizations *
* | now always use DIRECT_CELL_OPT. *
* O/| *
* /| | *
* / \ input/input_parsing.F:262 *
*******************************************************************************
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#6 Yesterday 08:13:20
Re: recent changes in CP2K
Sorry for the repeated request, but there is still a remaining issue with the input generated by multiwfn:
*******************************************************************************
* ___ *
* / \ *
* [ABORT] The specified keyword 'TYPE' is not available anymore: The keyword *
* \___/ MOTION/CELL_OPT/TYPE has been removed because cell optimizations *
* | now always use DIRECT_CELL_OPT. *
* O/| *
* /| | *
* / \ input/input_parsing.F:262 *
*******************************************************************************
This issue has been solved in Multiwfn 2026.8.21
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