dependence of DFTB-results on the input-sequence of heavy atoms

X_Hatakeyama hatak... at mac.com
Wed Feb 13 12:36:07 CET 2013



Dear all,

I'm trying DFTB-calculation of CP2K for molecules consisted of more than 
three heavy atoms (e.g. CO2).

I have one problem that the atomic-forces depend on the sequence of heavy 
atoms in the input-file.

For example, the following input coordinates-(A) and (B) showed different 
results at the calculated forces,

(A),,,{at angstrom-unit}

O  0.0  0.0  +1.2

C  0.0   0.0    0.0

O   0.0  0.0  -1.2

(B),,,

C  0.0  0.0   0.0

O  0.0  0.0  +1.2

O  0.0  0.0  -1.2

Could anyone tell me whether the this problem has been occurred or reported?

To be more precise, the above dependency was not resolved by the following 
approaches

{Periodicity, SCC-calculation and changing compile condition (e.g. gfortran 
to ifort within Linux_x86)}.

The only solution was to copy&paste the Slater-Koster file of "co.spl" to 
"oc.spl",

or to focus on hydrogen compounds (e.g. CH4, H2O, etc.).
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