[CP2K:4333] Tkatchenko Scheffler vdW correction method
hut... at pci.uzh.ch
hut... at pci.uzh.ch
Mon Mar 18 09:16:48 UTC 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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