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

[Ivan Rungger]

Hello Wang,

the localdos.F file is indeed intended for the printout of the LDOS, and
the way you specify the input block is OK. However the code is
"experimental", in fact it is included only in the collinear version
without k-points (i.e. for wires, so for example for x-y periodic
systems it will not work). I had a quick look at the subroutine, and it
seems OK, however I have never used it, so I don't know how well it works.

Cheers,

Ivan


Wang Qinjing wrote:
> 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
>> =====================================
>> ------------------------------------------------------------------------
>>
>> _______________________________________________
>> Smeagol-discuss mailing list
>> Smeagol-discuss at lists.tchpc.tcd.ie
>> http://lists.tchpc.tcd.ie/listinfo/smeagol-discuss
>>     
>
>
>   


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

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