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Spin density and charge transfer
Date: 2017/02/09 02:16
Name: Asad

Dear OpenMX experts,
I have done some calculation about oxygen adsorption on graphene surface, and I have tried to analysis the charge transfer between oxygen atom and graphene surface. Where can I find charge transfer data?
And
I don’t know why I get Corrupted .sden.cube file with MD.
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Re: Spin density and charge transfer ( No.1 )
Date: 2017/03/04 08:14
Name: T. Ozaki

Hi,

The version 3.8 of OpenMX provides four ways to analyze charge states
The first three are

Mulliken charge,
Voronoi charge,
Electro-static potential fitting

which are explained at
http://www.openmx-square.org/openmx_man3.8/node94.html

and the last one is

Natural population analysis

which is explained at
http://www.openmx-square.org/openmx_man3.8/node98.html

Regards,

TO
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Re: Spin density and charge transfer ( No.2 )
Date: 2017/03/04 04:48
Name: Asad

Thank you so much Dr.Ozaki of your answer.

Regards,
Asad
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