[CP2K:4291] dependence of DFTB-results on the input-sequence of heavy atoms

hut... at pci.uzh.ch hut... at pci.uzh.ch
Thu Feb 21 16:41:04 CET 2013


Hello

thank you for the bug report. I can reproduce the problem.
Unfortunately, when I try to fix it, the new code breaks the
test for other systems. I cannot see a solution to the problem at the
moment but I will dig deeper (time permitting).

regards

Juerg

PS Any help would be appreciated, e.g. if you have access to a
   DFTB reference code.

--------------------------------------------------------------
Juerg Hutter                         Phone : ++41 44 635 4491
Physical Chemistry Institute   FAX   : ++41 44 635 6838
University of Zurich               E-mail:  hut... at pci.uzh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
---------------------------------------------------------------

-----cp... at googlegroups.com wrote: -----
To: cp... at googlegroups.com
From: X_Hatakeyama 
Sent by: cp... at googlegroups.com
Date: 02/13/2013 12:36PM
Subject: [CP2K:4291] dependence of DFTB-results on the input-sequence of heavy atoms

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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