[CP2K:4320] Re: dependence of DFTB-results on the input-sequence of heavy atoms

hut... at pci.uzh.ch hut... at pci.uzh.ch
Mon Mar 11 12:50:42 CET 2013


Hi

yes, this is a serious bug and I have patched it in the trunk
and in the 2.3 branch (in SVN).

best regards

Juerg

--------------------------------------------------------------
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
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-----cp... at googlegroups.com wrote: -----
To: cp... at googlegroups.com
From: Michael Banck 
Sent by: cp... at googlegroups.com
Date: 03/08/2013 07:10PM
Subject: Re: [CP2K:4320] Re: dependence of DFTB-results on the input-sequence of heavy atoms

Hi,

On Fri, Mar 08, 2013 at 09:30:17AM -0800, jgh wrote:
> I just committed a fix for this bug. I hope this is the correct solution to 
> the problem.
> The new code passes all the cross checks I have with other implementations.
> The fix will most likely affect results of your previous calculations.

Just wondering, is this a candidate for back-patching to the 2.1/2.2/2.3
branches (if appropriate), or is this something the development team is
not doing in general for now?


Cheers,

Michael

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