[CP2K:7047] Re: Molecular crystal in a triclinic cell

hut... at chem.uzh.ch hut... at chem.uzh.ch
Wed Oct 14 09:33:34 CEST 2015


Hi

there was a recent bug fix for the C9 term in the D3 method
for periodic systems. 
Please use a recent version (2.6 or later) or switch this term off.

CALCULATE_C9_TERM  FALSE

regards

Juerg
--------------------------------------------------------------
Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie C                FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
---------------------------------------------------------------

-----cp... at googlegroups.com wrote: -----To: cp2k <cp... at googlegroups.com>
From: Alex 
Sent by: cp... at googlegroups.com
Date: 10/14/2015 12:25AM
Subject: Re: [CP2K:7047] Re: Molecular crystal in a triclinic cell

Thanks a lot. The default cutoff is ~20 angstroms, according to the manual, which is actually almost equal to my cell size in the longest direction (22 A). I suppose, default would be acceptable for the very first try.
Again, thank you.
Alex

On Tuesday, October 13, 2015 at 3:37:51 PM UTC-6, S Ling wrote:Hi
Please try the following setting, and it should work, but you may need to check the convergence of R_CUTOFF (check the online manual for the default setting):
     &XC
       &XC_FUNCTIONAL  PBE
       &END XC_FUNCTIONAL
       &VDW_POTENTIAL
         POTENTIAL_TYPE  PAIR_POTENTIAL
         &PAIR_POTENTIAL
           TYPE  DFTD3
           PARAMETER_FILE_NAME ./dftd3.dat
           REFERENCE_FUNCTIONAL PBE
           CALCULATE_C9_TERM  T
         &END PAIR_POTENTIAL
       &END VDW_POTENTIAL
     &END XC
SL
On 13 October 2015 at 21:59, Alex <ned... at gmail.com> wrote:
Hello again,
As Matt suggested, the two-step optimization went more smoothly. As one might expect, the PBE + non-local vdw term result in underestimated (by at least 30%) cohesive energy and underestimated material density. Can someone help me with anything ready to use for the DFT+D3 scheme (p. 14 of http://www.cp2k.org/_media/events:2015_cecam_tutorial:ling_vdw.pdf) in CP2K? I checked out the supplement to the Grimme paper (http://scitation.aip.org/content/aip/journal/jcp/132/15/10.1063/1.3382344#c78), but this info is a bit beyond my level of expertise in these calculations. I am using CP2K v. 2.4.0. 
Thanks a bunch.
Alex





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