The ABINIT Users Mailing List ( CLOSED )

["Qing Miao Hu" <qmhu@imr.ac.cn>]

Dear Mark,

I think the work of Ozolins and Korling [Phys. Rev. B 48, 18304 (1993)] and 
most recently, Aguado [Phys. Rev. B 67, 212104 (2003)] may be helpful to you.

Good luck.

Qing Miao Hu

Dr. Qing Miao Hu
Titanium Alloy Laboratory
Institute of Metal Research
Chinese Academy of Sciences
72 Wenhua Road, Shenyang 110016, China
Tel: 86-24-2397-1946; Fax: 86-24-2390-2021
email: qmhu@imr.ac.cn

----- Original Message ----- 
From: "M.T.Storr" <m.t.storr@reading.ac.uk>
To: "Abinit" <forum@abinit.org>
Sent: Monday, June 30, 2003 5:46 PM
Subject: [abinit-forum] LDA, GGA accuracy


> Hi,
> 
> I was wondering if people had any references for the general accuracy of 
> calculations using LDA and GGA energy functionals. I would like to get a 
> general handle upon the expected accuracy of calculations for parameters 
> such as equilibrium lattice constants, bulk moduli etc.
> I appreciate that the accuracy is the calulated results vs. the 
> experimental result for a particular calculation, but I would like to have 
> a general value to expect.
> Thanks for your time and effort.
> 
> Mark
> 
> ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
> Dr. Mark T. Storr
> School of Chemistry
> University of Reading
> PO Box 224
> Whiteknights
> Reading
> Berkshire
> RG6 6AD
> 
> E-mail: M.T.Storr@reading.ac.uk
> Tel: +44 (0)118 9875123 Ext. 7415
> ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
> 
>