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For GaAs system:
In the potusp I find the Rwigs for 1.36 and 1.40,

RIWIGS = 1.36 1.40 ;I get
volume of typ 1: 24.1 % total charge 3.817
volume of typ 2: 26.3 % total charge 2.080

For RWIGS = 1.20 1.26 (covalent radius);I get
volume of typ 1: 24.1 % total charge 3.817
volume of typ 2: 26.3 % total charge 2.080

For RWIGS = 1.60 1.60 ;I get
volume of typ 1: 39.2% total charge 4.997
volume of typ 2: 39.2 % total charge 2.995

For RWIGS = 1.73 1.73 ;I get
volume of typ 1: 49.6 % total charge 5.579
volume of typ 2: 49.6 % total charge 3.679

I want to know which one I should use to get the local partial DOS? ~:( !dodge
Thank you for you suggestion!
<span class='smallblacktext'>[ Edited ]</span>

choose RWIGS such that the shperes of the neighboring atoms do not overlap.

Sorry. I forgot to check other topics in the forum before posting this. Now, I can't delete it, so please ignore this query, as it has already been explained udner other topic.


The manual says that one should use the RWIGS such that total volume should be 100%. If I use that way, that would not ensure the overlaps of spheres of neighboring atoms. Then, what should I do to ensure the same?



<span class='smallblacktext'>[ Edited Wed Apr 21 2010, 10:39PM ]</span>