[Pw_forum] primitive cell for slab calc

vijaya subramanian vijaya65 at hotmail.com
Tue May 28 16:51:21 CEST 2013


Hi
For a slab calculation I use ibrav=0 and set up my unit cell
such that the last row and column of atoms is omitted. 
When using xcrysden I see no overlapping atoms and
am able to get extended cells with the correct number of atoms
etc.  I just want to make sure that what I am doing is correct.
Thanks
Vijaya
UNM
 		 	   		  
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