DFTB problems with mio-1-1 parameter set

terra... at gmail.com terra... at gmail.com
Wed Aug 15 21:27:06 CEST 2018


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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