[CPMD-list] problem with geometry optimisation

[Axel Kohlmeyer]

On Fri, 20 Apr 2007, Emmanuel Baribefe Naziga wrote:

EBN> Thanks Apsi,
EBN> 
EBN> I did like you suggested but the problem still persists .

please tell us how you decided that there are two molecules.

i just ran your input (with the changes ari mentioned, as 
they are needed) on a test machine and it looks ok to me. 
also the result is consistent with goedecker pseudopotentials 
(where the selection of local potential is encoded in the file).

finally, version 3.12 is not a released version of CPMD, 
but the version number that is used for the current development
tree. please run with an official version.


greetings from sunny (finally!!) philadelphia,

   axel.

EBN> 
EBN> Emmanuel
EBN> 

-- 
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Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
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