Thank you sir for your kind information. I hope this Tkatchenko and Scheffler method is implemented soon in CP2K. In the test input (QS/regtest-dft-vdw-corr/argon11.inp) PADE pseudopotentials was used for RVV10 type functional.. Can I use PBE pseudopotentials? Which kind of pseudopotentials is best for this calculations? regards Ananya <div class="gmail_quote">On Fri, Mar 15, 2013 at 4:12 AM, <<a href="mailto:hut...@pci.uzh.ch" target="_blank">hut...@pci.uzh.ch</a>> wrote: <blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Hi this specific method is not implemented in CP2K. However, there are similar methods (Grimme's D2 and D3 methods) as well as full non-local DFT methods (Lundqvist methods or the VV10 method) available. See CP2K_INPUT / FORCE_EVAL / DFT / XC / VDW_POTENTIAL regards Juerg Hutter -------------------------------------------------------------- Juerg Hutter Phone : <a href="tel:%2B%2B41%2044%20635%204491" value="+41446354491">++41 44 635 4491</a> Physical Chemistry Institute FAX : <a href="tel:%2B%2B41%2044%20635%206838" value="+41446356838">++41 44 635 6838</a> University of Zurich E-mail: <a href="mailto:hut...@pci.uzh.ch">hut...@pci.uzh.ch</a> Winterthurerstrasse 190 CH-8057 Zurich, Switzerland --------------------------------------------------------------- -----<a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a> wrote: ----- To: <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a> From: Ananya Mondal Sent by: <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a> Date: 03/14/2013 11:49PM Subject: [CP2K:4331] Tkatchenko Scheffler vdW correction method <div><div class="h5"> Dear CP2K Developers, Recently the Tkatchenko and Scheffler method [ Phys. Rev. Lett. 102 073005 (2009)] to correct the missing van der Waals interactions is implemented in the VASP code. I'm curious about the TS-VDW functionality in CP2K. Thanking You, Ananya </div></div> -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k%2Bun...@googlegroups.com">cp2k+uns...@googlegroups.com</a>. To post to this group, send email to <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a>. Visit this group at <a href="http://groups.google.com/group/cp2k?hl=en" target="_blank">http://groups.google.com/group/cp2k?hl=en</a>. For more options, visit <a href="https://groups.google.com/groups/opt_out" target="_blank">https://groups.google.com/groups/opt_out</a>. -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k%2Bun...@googlegroups.com">cp2k+uns...@googlegroups.com</a>. To post to this group, send email to <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a>. Visit this group at <a href="http://groups.google.com/group/cp2k?hl=en" target="_blank">http://groups.google.com/group/cp2k?hl=en</a>. For more options, visit <a href="https://groups.google.com/groups/opt_out" target="_blank">https://groups.google.com/groups/opt_out</a>. </blockquote></div>