[Pw_forum] DFT+U: about how to get U

[Matteo Cococcioni]

Dear Chao Cao,

the linear response procedure is repeated only for non-equivalent  
Hubbard atoms.

Regards,

Matteo


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Matteo Cococcioni
Department of Chemical Engineering and Materials Science
University of Minnesota
151 Amundson Hall
421 Washington Av. SE
Minneapolis, MN 55455
Tel. +1 612 624 9056    Fax +1 612 626 7246
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On Oct 16, 2007, at 3:02 PM, Chao Cao wrote:

> Hi there,
>   I read about M. Cococcioni's paper and thesis on how to get the U
> parameter, and have the following question on mind:
>   Does the procedure of perturbing atomic occupation go through every
> single atom or just "hubbard" atoms? In the latter case, does the
> response matrix chi include elements related with hubbard atoms only (
> i.e. chi(m,n) m and n are both hubbard atoms ), or it has to include
> everything? If it includes everything, what do we do about elements
> related to non-hubbard atoms (maybe set them to 0 (?))?
>
>   Thanks in advance.
>
> Chao Cao
>
> -- 
> Chao Cao
>
> Quantum Theory Project and Department of Physics
> University of Florida, Gainesville, FL 32611
> U.S.A.
>
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