How to set the RWIGS tag in INCAR??

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wfei

How to set the RWIGS tag in INCAR??

#1 Post by wfei » Thu Apr 20, 2006 1:26 pm

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>
Last edited by wfei on Thu Apr 20, 2006 1:26 pm, edited 1 time in total.

admin
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How to set the RWIGS tag in INCAR??

#2 Post by admin » Wed Apr 26, 2006 10:30 am

choose RWIGS such that the shperes of the neighboring atoms do not overlap.
Last edited by admin on Wed Apr 26, 2006 10:30 am, edited 1 time in total.

amul1umt
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How to set the RWIGS tag in INCAR??

#3 Post by amul1umt » Wed Apr 21, 2010 8:30 pm

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>
Last edited by amul1umt on Wed Apr 21, 2010 8:30 pm, edited 1 time in total.
Ashutosh Kumar
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