[CP2K:7859] COMMENSURATE grids for QM/MM

hut... at chem.uzh.ch hut... at chem.uzh.ch
Mon Jun 27 13:59:47 CEST 2016


Hi

commensurate grids are needed for non-FFT interpolation methods.
For example for some of the smoothing methods for XC.
As they are not needed for nl-vdW I have disabled this now.
nl-vdW should now work with all methods and cutoffs (uses FFT
interpolations).

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: "Janos... at googlemail.com" 
Sent by: cp... at googlegroups.com
Date: 06/24/2016 01:14PM
Subject: [CP2K:7859] COMMENSURATE grids for QM/MM

Dear All,
I have tried to use QM/MM  with non-local functionals, and changing the cutoff of the nl-DFT resulted in an error.The error pointed to the pw/pw_grid_info.F at the 93. line:
FUNCTION pw_grid_find_n ( hmat, cutoff, fft_usage, spherical, odd, ncommensurate,&       n_orig) RESULT(n)

I thought that it is a due to the commensurate grid, and if I turned that off it runs...

1) I would like to ask the developers what the proper use of commensurate grid in combination with non-local functionals.2) I am also interested if commensuarate grids are mandatory for systems in which no explicit MM charges are present, but image charges are turned on.

Thanks in anticipation,
Janos 





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