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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