[CP2K:10629] DFTB problems with mio-1-1 parameter set

hut... at chem.uzh.ch hut... at chem.uzh.ch
Thu Aug 16 13:22:46 CEST 2018


Hi

this is a problem of CP2K not being able to parse all options
of the somewhat cryptic skf file format.

The easy solution here is to change in all X-Y.skf files with
X/=Y the second line from

20*1.0

to 

20*0.0

The problem is that this line is used as an indicator if a
spline version of the repulsive potential is available.

hope this solves the problem

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: 08/15/2018 09:27PM
Subject: [CP2K:10629] DFTB problems with mio-1-1 parameter set

HI, all
I was recently running DFTB calculation on a water box containing one acetic acid molecule. I have used the cp2k provided .spl files and everything works fine. Now I want to try the mio-1-1 parameter set from dftb.org, simulations work normally when i use mio-1-1 with DFTB-SCC for a box of water molecules, but once I have the acetic acid molecules in the simulation box, cp2k crash with "chelosky failure". when checking the trajectory of the crashed simulations, I found that the C-H bonds shrink and hydrogens basically collapse into the C atom; the same happens to the carbonyl group (C=O), the oxygen collapse into the C atom. only the hydroxyl group behaves normally. Such problems also exist when just simulated one acetic acid molecule. Attached is my input file for the one acid molecule MD calculation as a test, which crashes after 25 steps. Can anyone having experience using mio-1-1 parameters in cp2k kindly help me on this. Thanks in advance.

Best Regards
Jiasen Guo
  
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[attachment "12.26.inp" removed by Jürg Hutter/at/UZH]



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