[Smeagol-discuss] How to get the DOS and PDOS by smeagol

[Wang Qinjing]

Dear Smeagol users:

I am wondering how to get the DOS and PDOS of a scattering region by smeagol? 

Of course we can get the DOS and PDOS by SIESTA, but once the scattering region is connected with the semi-infinite lead, the DOS will change, especially for the Fermi level pining.

As I know, it is not a difficult thing to obtain the DOS in the Green Function method implemented software. I have tried to obtain the DOS by smeagol by adding parameters like those used in SIESTA, as follows:

%block ProjectedDensityOfStates
 -10.00 0.00 0.10  251 eV
%endblock ProjectedDensityOfStates

However, a strange result is obtained which is not consistent with a test calculation of a graphene system.

Could anyone kindly tell me how to get the DOS and PDOS by smeagol?

Thank you in advance

Best

Yours Wang

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王秦镜 复旦大学物理系研究生
Wang Qinjing, Postgraduated students
Physics Department, Fudan University
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