[CP2K:4333] Tkatchenko Scheffler vdW correction method

hut... at pci.uzh.ch hut... at pci.uzh.ch
Mon Mar 18 10:16:48 CET 2013


Hi

there are no plans to implement the TS scheme.

The type of pseudopotential should only have a minor
influence on the vdW energy, but as always should be
checked.

regards

Juerg 

--------------------------------------------------------------
Juerg Hutter                         Phone : ++41 44 635 4491
Physical Chemistry Institute   FAX   : ++41 44 635 6838
University of Zurich               E-mail:  hut... at pci.uzh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
---------------------------------------------------------------

-----cp... at googlegroups.com wrote: -----
To: cp... at googlegroups.com
From: Ananya Mondal 
Sent by: cp... at googlegroups.com
Date: 03/15/2013 07:09PM
Subject: Re: [CP2K:4333] Tkatchenko Scheffler vdW correction method

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

On Fri, Mar 15, 2013 at 4:12 AM,  <hut... at pci.uzh.ch> wrote:
 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 : ++41 44 635 4491
 Physical Chemistry Institute   FAX   : ++41 44 635 6838
 University of Zurich               E-mail:  hut... at pci.uzh.ch
 Winterthurerstrasse 190
 CH-8057 Zurich, Switzerland
 ---------------------------------------------------------------
 
 -----cp... at googlegroups.com wrote: -----
 To: cp... at googlegroups.com
 From: Ananya Mondal
 Sent by: cp... at googlegroups.com
 Date: 03/14/2013 11:49PM
 Subject: [CP2K:4331] Tkatchenko Scheffler vdW correction method
 

 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
 
 
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