Top Page > Browsing

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.

Page: [1]

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 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

Page: [1]