Salvador,
Has your implemetation decribed in the paper been included in the current
version of Siesta?
I can't find any description in the manual.
Huiqun Zhou
@nanjing university, China
----- Original Message -----
From: "Salvador Barraza-Lopez" <[EMAIL PROTECTED]>
To: <[email protected]>
Sent: Tuesday, September 25, 2007 4:30 AM
Subject: Re: [SIESTA-L] LDA+U
Hi Bipul.
The details of the implementation of LDA+U in SIESTA can be found in the
appendix of the following reference:
PRB 70, 235209 (2004).
Hope this is useful for your purposes. Best,
-Salvador.
On Mon, 24 Sep 2007, bipul rakshit wrote:
hello siesta users,
I am doing some calculation for Rare earth compounds which include f
electrons.....
For these type of compounds LDA+U method is successful. So can anybody
using LDA+U or SIC+LSD method with siesta.....
If so, then can you please interested to share this with me......
We can have nice collaboration
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