[Wien] Slab relaxation

John Appleton banger_deep at yahoo.com
Tue Oct 2 19:57:15 CEST 2007


Dear users,
 I wish to ask a question about surface interlayer relaxation. I would like to 
 know if the interlayer relaxation is dependent or independent of the surface 
 unit cell geometry. As an example, If I relax fcc (111) slabs having 1x1, sqrt(3)xsqrt(3)-R30, and 2x2  surface unit cells, will I get the same 
 interlayer expansion/contraction after relaxations and surface energy?  
Assuming that the computational conditions do not change e.g. basis set, 
vacuum, k-mesh (as equivalent as possible), convergence criteria, etc. 
 Thank you. 
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