[Pw_forum] Unedrstanding total energy and cohesive energy

[Mousumi Upadhyay Kahaly]

Dear Sir,

       I have gone through the following pages to see what you mean by
"one electron contribution" etc terms.

       But still my doubts are not cleared. Why total energy is not equal
to sum of those terms?

       I would like to know (1) from where can I find the details of all
these terms and their explanations and (2) how each of them will
contribute to the cohesive energy of a system?

       Best regards,   mousumi.


> On Tuesday 28 June 2005 10:14, Mousumi Upadhyay Kahaly wrote:
>
>> [...] total energy is being obtained if we add other terms except
>> "band energy sum" i.e. total energy = "one-electron contribution" +
>> "hartree contribution" + "xc contribution" + "ewald contribution" +
>> "correction for metals ".
>>        Any help to understand this is appreciated.  regards. mousumi.
>
> For the definiiton of the various terms, see
>   http://www.democritos.it/pipermail/pw_forum/2003-May/000291.html
> and
>   http://www.democritos.it/pipermail/pw_forum/2003-May/000293.html
>
> Paolo
>
> --
> Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
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