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

William Yim wlyim at puccini.che.pitt.edu
Wed Dec 19 14:04:19 CET 2007

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 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,
Email: wlyim at puccini.che.pitt.edu             
Phone:	+49-441-798-3950 (office)              
Fax:	+49-441-798-3964                       

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