cp2k - DFT-D input example ?

Trinh Thanh Thuat hoctr... at gmail.com
Wed Nov 19 10:23:52 UTC 2008


Dear all,

It's great that Juerg and Teo include  the dispersion correction [Gimme 
2006] into CP2K.
Do you guys have any example/test case ?. Although, I've read the input 
manual but still hard to deal with the keyword ATOMPARM NE PAR1 PAR2 ... 
( is that atom symbol, disp_c6, wdw_radii  ? ).
I'm very appreciate for any example or instruction.

Greetings,

Thuat

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Thuat T. Trinh
PhD student
Chemical Engineering and Chemistry
Eindhoven University of Technology
www.catalysis.nl
Mobile: + 31 (0)62808 5435
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