[Pw_forum] vc-relax calculation

[David Foster]

Dear Elham,
Relaxation only minimizes ion positions+electronic charges, and not lattice constants (a,b,c).
If you initiate from experimental structures, I propose to do VC-RELAX.
During vc-relax, it is possible that a,b,c,alpha,beta, and gamma to be changed.
If you relax a structure, and then change its composition (for example, doped one atom inside it), it depends that what you want. For example, if you have a slab for which some layers act as bulk, you should not use vc-relax. But if you use a sheet such as graphene, you can use vc-relax but with constrain in z axis.
Regards

David Foster

Ph.D. Student of Chemistry

--------------------------------------------
On Sun, 8/2/15, Elham <e.chemistry83 at gmail.com> wrote:

 Subject: [Pw_forum] vc-relax calculation
 To: pw_forum at pwscf.org
 Date: Sunday, August 2, 2015, 10:16 PM
 
 Dear PWSCF experts
 and PWSCF users
 Is necessary do vc-relax calculation after the
 relax calculation  for electronic
 calculation (band,dos,..)?
 What is necessary do vc-relax
 calculation?
 Thanks so muchElham
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