[Pw_forum] regarding total energy
paolo.giannozzi at uniud.it
Wed Mar 5 08:00:17 CET 2014
On Tue, 2014-03-04 at 10:59 +0530, himanshu at iopb.res.in wrote:
> I am looking for total energy value at particular k-point.
there is no such thing as "the total energy value at particular
> In the output file of SCF calculation, total
> energy and its different contribution is mentioned . Can
> I get similar information for particular k-point .
> Thanks for benign help in advance.
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> Pw_forum at pwscf.org
Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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