[Pw_forum] dE0s is positive which should never happen

[Paolo Giannozzi]

On Jul 9, 2011, at 10:50 , Guntram Schmidt wrote:

> I lateron want to compare the total energy of two polymorphs - energy
> didn't converge until 200!

energy differences between different structures converge much more
quickly than absolute energies

> Is there a way to preestimate the needed memory per job?
> I couldn't find any hint on this.

run a few smaller job and extrapolate. See also:
http://www.quantum-espresso.org/user_guide/node47.html
http://www.quantum-espresso.org/user_guide/node48.html

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