[Pw_forum] the charge of the individual atom
lfhuang at theory.issp.ac.cn
Tue Jun 8 13:29:19 CEST 2010
Dear W. Fang:
You can run the excutable "projwfc.x" to get the charge of an individual atom. Note: it is not the Mulliken population analysis, but the Lowdin population analysis. The former takes accounts the overlaps between orbitals, while the latter not and a spilling factor is used to judge the contribution of the omitting term. Despite this difference, these two population analyses can both precisely tell the physics behind in vast cases.
You can read the INPUT file for the "projwfc.x" and the text on the head of projwfc.f90 for details.
L. F. Huang
> Weyl Fang wrote:
> I want to know the charge of the individual atom in the system. Can I get the charge value like mulliken charge?
>If I can, How can i get the value?
L.F.Huang(黄良锋) DFT and phonon physics
Add: Research Laboratory for Computational Materials Sciences,
Instutue of Solid State Physics,the Chinese Academy of Sciences,
P.O.Box 1129, Hefei 230031, P.R.China
Web: http://theory.issp.ac.cn (website of our theory group)
http://www.issp.ac.cn (website of our institute)
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the users