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

Michael B michae... at epfl.ch
Tue Oct 14 13:48:47 UTC 2014


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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