[Pw_forum] SURFACE RECONSTRUCTION USING RELAX CALCULATION

Ngoc Linh Nguyen nnlinh at sissa.it
Wed Mar 10 10:59:32 CET 2010


mohnish pandey wrote:
>                    I want to get the results for surface 
> reconstructions computationally, but the problem is as we have specify 
> the "ibrav" i.e symmetry of the system the relax calculation only 
> optimizes the structure within the given symmetry.
Not exactly, the relax calculation plays a role to find out an optimal 
configuration from an initial configuration.
If you want to consider the surface reconstruction of given material, 
you should build a supercell in that the defect or adatom can be existed.

And how to form a supercell. Let see the previous archives of PW_forum

Good luck

Linh




-- 
-----------------------------------------------------
 Nguyen Ngoc Linh, PhD Student
 c/o:   SISSA & CNR-INFM Democritos,
        via Beirut 2-4, 34014 Trieste (Italy)
 email: nnlinh at sissa.it
 phone: +39 04 03787 319
 skype: ngoclinh84phys
-----------------------------------------------------
"The physics is theoretical but the fun is real"





More information about the users mailing list