[CP2K:10641] Re: DFTB problems with mio-1-1 parameter set

hut... at chem.uzh.ch hut... at chem.uzh.ch
Fri Aug 17 09:32:41 CEST 2018


Hi

the X-X.skf files have a second line describing the atomic parameters
and the repulsive part and is correctly parsed by CP2K. Replacing this
line by non-zeros for X-Y.skf cases causes the problem.

tou can find all the information on the DFTB website, e.g.

https://www.dftb.org/parameters/introduction/

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: terra... at gmail.com
Sent by: cp... at googlegroups.com
Date: 08/16/2018 06:13PM
Subject: [CP2K:10641] Re: DFTB problems with mio-1-1 parameter set

Hi
Thanks very much for your help. It does fix the problem! What about the X-Y.skf file when X=Y, e.g. in file O-O.skf, the fourth line reads 20*1.0 also, do we keep it as it is? 
BTW, it will be great if someone can redirect me to some materials that explains the format of dftb parameter files.

Best Regards
Jiasen Guo
  
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