[Pw_forum] "vc_relax" + "nscf" calculation

[Paolo Giannozzi]

On Mar 1, 2012, at 8:22 , giacsport at libero.it wrote:

> I did but the "scf" restarted calculation (from the .save dir)
> leads to a different (higher) value of the final enthalpy....
> and this makes me suspicious about such procedure....

...and this makes me suspicious about the correctness
of what you are doing

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