Grimme's van-der-Waals corrections - Parameter file missing

[Michael B]

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

[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

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  Ari Paavo Seitsonen / Ari.P.S...@iki.fi / http://www.iki.fi/~apsi/
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