[CP2K:8179] Separating DFT-D3

[hut... at chem.uzh.ch]

Hi

this is a solution with a small code hack.

Add "GHOST" to all your &KIND sections and change the file
qs_dispersion_pairpot.F

at about line 970
         dodisp(ikind) = disp_a%defined
         ghost(ikind) = .FALSE.           !disable ghosts
         floating(ikind) = floating_a

should work now.

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: cp... at googlegroups.com
From: Ondrej Marsalek 
Sent by: cp... at googlegroups.com
Date: 09/22/2016 01:30AM
Subject: [CP2K:8179] Separating DFT-D3

Dear all,

I would like to get the forces, stress, and energy from the DFT-D3
dispersion correction separately, in the normal output files of CP2K.
I know this is already possible with the verbose output from the DFT-D
code, but that is not useful for me in this particular case. Is that
possible? My attempts to disable the electronic part of the
calculation in Quickstep have so far not been successful.

Thank you,
Ondrej

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