[Pw_forum] Rydberg to KJ/mole

[Paolo Giannozzi]

On Mar 21, 2012, at 17:05 , Alex Kutana wrote:

> There is a search function for the pw_forum, although It's well hidden

there are two search functions, both linked and well visible in the
"Contacts" page of the QE web site.

About the original qeustion: QE calculates total energies per unit cell,
in Ry. The absolute value of the energy depends upon the specific
set of pseudoppotential and has no physical meaning; energy differences
have physical meaning

P.
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Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222