[Pw_forum] can these small difference between energies be negligible?

[xu yuehua]

dear  all:
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
advice .
Yours sincerely
                     yuehua


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,
> William
>
> 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
> subject:
> > 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,
> Germany
> Email: wlyim at puccini.che.pitt.edu
> Phone:  +49-441-798-3950 (office)
> Fax:    +49-441-798-3964
>
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-- 
Xu Yuehua
physics Department of Nanjing university
China
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