[Pw_forum] R: Re: "vc_relax" + "nscf" calculation

[giacsport at libero.it]

Good morning Paolo,
                          well, if I do a "nscf" after the "vc-relax" as far 
as I know the geometry taken into account should be that from the previous 
optimization.... but maybe I am wrong....

Thanks and excuse me,
G

>----Messaggio originale----
>Da: giannozz at democritos.it
>Data: 01/03/2012 8.39
>A: <giacsport at libero.it>
>Cc: <pw_forum at pwscf.org>
>Ogg: Re: [Pw_forum]  "vc_relax" + "nscf" calculation
>
>
>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
>
>
>
>
>