[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 11:50:42 UTC 2013


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 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: 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


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?



You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+uns... at googlegroups.com.
To post to this group, send email to cp... at googlegroups.com.
Visit this group at http://groups.google.com/group/cp2k?hl=en.
For more options, visit https://groups.google.com/groups/opt_out.

More information about the CP2K-user mailing list