[Pw_forum] can these small difference between energies be negligible?
njuxuyuehua at gmail.com
Wed Dec 19 14:59:56 CET 2007
sorry ,i should have stated my question clearly.
in fact .i am searching the best structure via varying the crystal
lattice,these energies obtained at different crystal lattice .
from this point ,maybe it can be belong to the isomer.but i am not sure .
thank you for your time. i would be grateful if you could give me some
2007/12/19, William Yim <wlyim at puccini.che.pitt.edu>:
> Hi yuehua,
> Your question may be oversimplified. Are you talking about the energies of
> different isomers? If yes, then I agree that the differences are
> negligible. If no, then please provide more information.
> Best regards,
> On Wed, 19 Dec 2007, xu yuehua wrote:
> > hello all here:
> > i am writing to ask you about the question which is motioned in my
> > here are some total energies(ry):calculation by pwscf,and the system
> has 15
> > atoms.
> > -172.2532
> > -172.25322
> > -172.25321
> > -172.25321
> > thank you for your time.i look forward to your reply
> > your sincerely
> Dr. Wai-Leung Yim
> Institut fuer Reine und Angewandte Chemie,
> Theoretische Chemie,
> Carl von Ossietzky Universtaet Oldenburg,
> 26129 Oldenburg,
> Email: wlyim at puccini.che.pitt.edu
> Phone: +49-441-798-3950 (office)
> Fax: +49-441-798-3964
> Pw_forum mailing list
> Pw_forum at pwscf.org
physics Department of Nanjing university
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