[Wien] mbjlda approximation and experimental lattice constant

[Jameson Maibam]

I have a doubt regarding your meaning of LSDAmBJ potential. In your paper physical review b 85,205108(2012) eq. 1 (mBJ exchange potential) contains a parameter c, which is invesely propotional to square root of Vcell: the unit cell volume. Which means it is related to lattice constant.
Would you please clear my doubt.

Regards
Dr. J. Maibam

------Original message------
From: <f.tran at pci.uzh.ch>
To: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at>
Date: Monday, April 22, 2013 8:48:40 AM GMT+0200
Subject: Re: [Wien] mbjlda approximation and experimental lattice constant

MBJLDA is only a potential not an energy functional, therefore there is no "MBJLDA lattice constant".
Choose either the lattice constant obtained from a standard functional (LDA or GGA) or from experiment.

F. Tran

-----wien-bounces at zeus.theochem.tuwien.ac.at wrote: -----
To: "wien at zeus.theochem.tuwien.ac.at" <wien at zeus.theochem.tuwien.ac.at>
From: Sahra Sahraii 
Sent by: wien-bounces at zeus.theochem.tuwien.ac.at
Date: 04/21/2013 09:23PM
Subject: [Wien] mbjlda approximation and experimental lattice constant

  
Dear WIEN2k experts  
I want to use the mbjlda approximation to obtain the band structure of a semiconductor compound, but I don’t know how I can choose the lattice constant. when I studied some articles about this compound, I found that the experimental lattice constant is chosen when the mbjlda approximation is used, Is it a force ( using the experimental lattice constant during the mbjlda approximation) or I can obtain the optimized lattice constant and then calculate the band structure using this lattice constant?


Best Regards


 sahra sahraii
   
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