[Pw_forum] R: Re: lattice optimization with hybrid

[giacsport at libero.it]

Dear Paolo,
                     thanks for the reply.
I have been asked to prepare some input files for hybrid calculations in order 
to test a new functional to be implemented in PWscf.
And I am not very expert about hybrid with PWscf.
For this reason I am trying to collect more information about hybrid 
implementation in PWscf, since I would like to compare my results with those 
obtained from Paier et al (J. Chem Phys 124 154709 (2006)) where with VASP and 
wien2K they calculated Lattice constant, bulk moduli, and atomization energy at 
PBE0 level of theory. 

Very best regards,
G
 

>----Messaggio originale----
>Da: giannozz at democritos.it
>Data: 06/06/2012 8.36
>A: "giacsport at libero.it"<giacsport at libero.it>, "PWSCF Forum"<pw_forum at pwscf.
org>
>Ogg: Re: [Pw_forum] lattice optimization with hybrid
>
>
>On Jun 5, 2012, at 11:53 , giacsport at libero.it wrote:
>
>> reading it form the example README file for hybrid calculations
>> I understand that I can not optimize the lattice parameter
>> using the hybrid functional. Am I right?
>> Thus "relax" and NOT "vc-relax".  Correct?
>
>just try and you will know for sure! 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
>
>
>
>
>