[CP2K:3939] Force matching with CP2K

[Chuong]

Hi,

The input files in the regtest folder are asking calling for some missing 
files or definition
 *** INPP_ at SET: Variable ${PRM01} not defined in file: argon-fit.inp  ***
 *** The specified OLD file <REF-pos-1.xyz> cannot be opened. It does not 
***
Where can I find the following files?
REF-frc-1.xyz
REF-1.cell
REF-pos-1.xyz

Yours,

Chuong
Le vendredi 27 juillet 2012 11:11:18 UTC+2, jgh a écrit :
>
> Hi 
>
> Have a look at the input files in the following directory 
>
>  cp2k/tests/optimize_input/regtest-1 
>
> regards 
>
> Juerg 
>
> -------------------------------------------------------------- 
> Juerg Hutter                         Phone : ++41 44 635 4491 
> Physical Chemistry Institute   FAX   : ++41 44 635 6838 
> University of Zurich               E-mail:  hut... at pci.uzh.ch<javascript:> 
> Winterthurerstrasse 190 
> CH-8057 Zurich, Switzerland 
> --------------------------------------------------------------- 
>
> -----cp... at googlegroups.com <javascript:> wrote: ----- 
> To: cp... at googlegroups.com <javascript:> 
> From: Chuong 
> Sent by: cp... at googlegroups.com <javascript:> 
> Date: 07/27/2012 11:05AM 
> Subject: [CP2K:3939] Force matching with CP2K 
>
> Hello, 
>
> There is a force matching section in the manual of cp2k 
> http://manual.cp2k.org/trunk/CP2K_INPUT/OPTIMIZE_INPUT/FORCE_MATCHING.htmlbut it is not very clear to me how can I define which parameters I would 
> like to do fit or does it try to fit all the parameters? It also says that 
> the filename of the reference forces, should also contain the energy  but 
> in which order?, units? Is there an example available for the force 
> matching procedure with cp2k? 
>
> Yours, 
>
> Nguyen Huu Chuong 
> Institut für Festkörpertheorie 
> Westfälische Wilhelms-Universität 
> Wilhelm-Klemm-Straße 10, 48149 Münster 
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