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

[giacsport at libero.it]

Dear Paolo,
                  I think I figured it out. After the "vc-relax" (ibrav=2) 
calculation, 
an "scf" calculation with ibrav=0 and starting from the optimized cell 
parameter (alat) from the "vc-relax" calculation. Then on top of it the "nscf" 
one.


Best regards,
Giacomo


>----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
>
>
>
>
>