[Pw_forum] vc-relax problem

[David Foster]

Thanks Mostafa, I got it :-)

Regards
 
 David Foster
 
 Ph.D. Student of Chemistry

--------------------------------------------
On Sun, 3/20/16, Mostafa Youssef <myoussef at mit.edu> wrote:

 Subject: Re: [Pw_forum] vc-relax problem
 To: "pw_forum at pwscf.org" <pw_forum at pwscf.org>
 Date: Sunday, March 20, 2016, 1:10 AM
 
 
 
  
 #yiv2696291800 P
 {margin-top:0;margin-bottom:0;}
 
 
 Dear
 David,
 
 
 
 
 
 In principle, starting from a 2D material and applying
 vc_relax should end up with the 3D version of the material.
 That is in the graphene case you should end up with graphite
 upon complete convergence.  I doubt that this
 simulation is your intention here.
 
 
 
 If you would like , instead, to study biaxial strain effect
 on doped graphene, then simple manual changes of the a and b
 of the supercell and relax  calculation should do the
 job. 
 
 
 
 
 
 
 
 
 Best Regards,
 
 Mostafa 
 
 MIT
 
 
 
 
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