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

[Wang Qinjing]

Dear Ivan:

How about the LDOS?

I noticed there is a file /NETransport/localdos.F. For this reason I guess SMEAGOL can calculate LDOS. However, if I set parameters to calculate LDOS just as I did while using SIESTA:

%block LocalDensityOfStates
 -15.00 3.00  eV
%endblock LocalDensityOfStates

The program will die after the self consistent calculation. What should I do to get the LDOS?

thans

Wang


----- Original Message ----- 
From: "Ivan Rungger" <runggeri at tcd.ie>
To: "Wang Qinjing" <041019019 at fudan.edu.cn>
Cc: <smeagol-discuss at lists.tchpc.tcd.ie>
Sent: Tuesday, March 03, 2009 6:00 PM
Subject: Re: [Smeagol-discuss] How to get the DOS and PDOS by smeagol


Dear Wang,
> I am wondering how to get the DOS and PDOS of a scattering region by
> smeagol?
It is not possible at the moment to obtain the DOS in smeagol.
> As I know, it is not a difficult thing to obtain the DOS in the Green
> Function method implemented software.
This is true, and it is certainly a thing that will be included at some
stage.

Cheers,

Ivan

> 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
> =====================================
> 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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-- 
=================================================
Ivan Rungger,

School of Physics and CRANN,  
Trinity College Dublin,  
Dublin 2,  IRELAND  
Phone: +353-1-8968454  
Email: runggeri at tcd.ie
=================================================