[CP2K:5742] Grimme's van-der-Waals corrections - Parameter file missing

[Ari Paavo Seitsonen]

Dear Michael,

  Maybe this would help:
http://manual.cp2k.org/trunk/CP2K_INPUT/ATOM/METHOD/XC/VDW_POTENTIAL/PAIR_POTENTIAL.html#desc_PARAMETER_FILE_NAME
<SRC_ROOT>/tests/QS/dftd3.dat

  The code reads in all the DFT-D3 parametres like C6 coefficients etc from
the file - they are not coded into the CP2K itself so far as I know. (By
the way another, shorter way of specifying the functional would be with
http://manual.cp2k.org/trunk/CP2K_INPUT/ATOM/METHOD/XC/VDW_POTENTIAL/PAIR_POTENTIAL.html#list_REFERENCE_FUNCTIONAL
)

     Greetings from Paris,

       apsi

2014-10-14 15:48 GMT+02:00 Michael B <michae... at epfl.ch>:

> Hi,
>
> I am currently running calculations on layered Ni(OH)2. In a first step I
> used a pure PBE GGA functionals and the calculations finished without
> problems. In a 2nd step I want to add van-der-Waals corrections to the DFT
> calculation. Here I am adding Grimme's D3 correction. Doing so results in
> the following error message:
>
> ---quote---
> [...]
>  ********************************************
>  *** ERROR in open_file (MODULE cp_files) ***
>  ********************************************
>
>  *** The specified OLD file <DISPERSION_PARAMETERS> cannot be opened. It
> ***
>  *** does not exist.
> ***
>
>  *** Program stopped at line number 375 of MODULE cp_files ***
> [...]
> ---quote---
>
> To run the the calculation I use the following input:
>
> ---quote---
> [...]
> &XC
> &VDW_POTENTIAL
> POTENTIAL_TYPE PAIR_POTENTIAL
> &PAIR_POTENTIAL
> ### D3_SCALING -> scaling parameters taken from
> http://www.thch.uni-bonn.de/tc/downloads/DFT-D3/functionals.html ; for
> PBE: 1.0 1.217 0.722
> D3_SCALING  1.0 1.217 0.722
> TYPE DFTD3
> LONG_RANGE_CORRECTION TRUE
> &END PAIR_POTENTIAL
> &END VDW_POTENTIAL
> &XC_FUNCTIONAL PBE
> &END XC_FUNCTIONAL
> &END XC
> [...]
> ---quote---
>
> The error message seems to be related to a file defined by the command
> "PARAMETER_FILE_NAME" in the &PAIR_POTENTIAL section.
>
> a) Which type of parameters does this file contain? (this is unfortunately
> not explained in the manual)
> b) Where can I obtain the required parameters?
>
> Thank you for your help!
>
> With kind regards
>
> Michael
>
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-- 
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
  Ari Paavo Seitsonen / Ari.P.S... at iki.fi / http://www.iki.fi/~apsi/
  Institut für Chemie der Universität Zürich
  Tel: +41 44 63 55 44 97  /  Mobile: +41 79 71 90 935
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