[Pw_forum] "relax" vs. "vc-relax" calculation

[Masoud Nahali]

     Dear Tram

         I think that vc-relax calculation is more convenient for your case;
in addition you should glance over the below tutorial about defects :

http://www.fisica.uniud.it/~giannozz/QE-Tutorial/tutorial_defects.pdf

         I hope it is useful.


Best Wishes

 Masoud



--------------
Masoud Nahali, Sharif University of Technology
masoud.nahali at gmail.com;
alum.sharif.edu/~m_nahali<http://alum.sharif.edu/%7Em_nahali>

P Please don't print this e-mail unless you really need to.


*Tram wrote on Thu Jul 7 06:47:35 CEST 2011*
>
Dear Everyone,
     I have a quick question regarding the "relax" vs. "vc-relax"
calculation for my SiC structure. As I run the " scf" calculation with a
single defect, e.g. interstitial or sustitutional, the lattice parameter of
the unit cell is expected to be stretched. And as I checked, the lattice
constant got larger when introduced defect. Now, I'm just wondering between
the "relax" calculation (which will only relax the atomic position ) and the
"vc-relax" one (which will relax both atomic position and the lattice of the
unit cell), which one would you recommend to use?

Thank you very much,

Tram Bui

M.S. Materials Science & Engineeringtrambui at u.boisestate.edu
<http://www.democritos.it/mailman/listinfo/pw_forum>
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