[CP2K:9704] DFTB skf files input

hut... at chem.uzh.ch hut... at chem.uzh.ch
Mon Nov 20 16:52:12 CET 2017


Hi

the third keyword is the name of the parameter file

        &PARAMETER
          SK_FILE   C C   cc.spl
          SK_FILE   C O   co.spl
          SK_FILE   O C   oc.spl
          SK_FILE   O O   oo.spl
        &END PARAMETER

Usually, the files from dftb.org work unmodified. However, you
better test extensively as we never know if we have covered all
possible exceptions of the file format.

regards

Juerg Hutter

--------------------------------------------------------------
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: Sushi 
Sent by: cp... at googlegroups.com
Date: 11/20/2017 03:43PM
Subject: [CP2K:9704] DFTB skf files input

Oi,

in the manual (https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/QS/DFTB/PARAMETER.html) it is described, how I should provide skf files for DFTB calculation as an input (SKF Keyword followed by 3 words), but I am seriously wondering what three keywords the input is requesting (I could understand 2 (O O for oxygen oxygen for example), but what is the third keyword?)

Moreover I am wondering, whether I can use the files provided by https://www.dftb.org/parameters/download/halorg/halorg-0-1-cc/ without modifications?

Thanks in advance
Cheers
Sushi
  
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