From: John Kay Dewhurst <kde@ph...> - 2009-08-28 12:42:25
Elk version 0.9.278 is now available from http://elk.sourceforge.net/
The main change in this release is an extension of the LDA+U
-parameters of LDA+U calculation can now be provided in 5 different ways:
1 - U and J
2 - Slater parameters
3 - Racah parameters
4 - Yukawa screening length (individual determination of Slater
parameters through a screened Yukawa potential; in this way the number
of free parameters is reduced to one, see Phys. Rev. B 80, 035121 (2009))
5 - U (and automatic determination of the corresponding Yukawa screening
length to determine the Slater parameters as in (4))
-tensor moment decomposition of LDA+U density matrix and energy, see
Phys. Rev. B 80, 035121 (2009)
In addition there was a fix of the routine which determines plasma
frequencies as well as various optimizations and simplifications.
Thanks to everyone who provided testing and suggestions.
Kay Dewhurst, Sangeeta Sharma, Lars Nordstrom, Francesco Cricchio and
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