[Smeagol-discuss] Smeagol-discuss Digest, Vol 16, Issue 18

[asa aravindh]

Dear ivan ..
Is it necessary that the electronic temperature should be the same for leads
and scattering region??
regards,
asa

On Fri, Apr 24, 2009 at 4:30 PM, <smeagol-discuss-request at lists.tchpc.tcd.ie
> wrote:

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> Today's Topics:
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>   1. Re: Convergence problem at high bias (Ivan Rungger)
>   2. installation problem (srinivasan ponnusamy)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Thu, 23 Apr 2009 12:00:39 +0100
> From: Ivan Rungger <runggeri at tcd.ie>
> Subject: Re: [Smeagol-discuss] Convergence problem at high bias
> To: Joy Nalumon <isis_pj003 at yahoo.com>
> Cc: smeagol-discuss at lists.tchpc.tcd.ie
> Message-ID: <49F04A57.807 at tcd.ie>
> Content-Type: text/plain; charset=ISO-8859-1; format=flowed
>
> Hello Nalumon,
> > Do you have any suggestion? Any parameter I should change to reach the
> > convergence?
> There can be different reasons. If your zero bias calculation is correct
> and converges, then in principle also as bias is applied the calculation
> should converge. However for example if you have some sharp states (i.e.
> sharp peaks in the transmission or in the DOS) that enter the bias
> window then there might be convergence problems, and also you have to
> make sure to use enough points on the real energy axis. It would be
> useful to see your fdf file to be more specific.
> > To solve this problem, if I will increase ElectronicTemperature, does
> > it much affect my electrical conductance?
> I would say usually I would use a temperature of 300 K, which broadens
> out the Fermi distribution by some fraction of an eV (this is also
> important if you want to use few poles, e.g. it is enough to use about
> 30 poles for 300 K, or even only 16 poles, for lower temperatures you
> would need more). This usually makes convergence easier (but not
> always). The conductance is usually pretty much constant when changing
> the temperature.
>
> Cheers,
>
>  Ivan
> >
> > Thank you in advance
> >
> > Sincerely yours,
> > Nalumon
> >
> > ------------------------------------------------------------------------
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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
> =================================================
>
>
>
> ------------------------------
>
> Message: 2
> Date: Thu, 23 Apr 2009 17:08:01 +0530
> From: srinivasan ponnusamy <sriniscience at gmail.com>
> Subject: [Smeagol-discuss] installation problem
> To: smeagol-discuss at lists.tchpc.tcd.ie
> Message-ID:
>        <674470d00904230438n119fd4adr2e2d6c9994dd63a1 at mail.gmail.com>
> Content-Type: text/plain; charset=ISO-8859-1
>
> Hi, Dear all,
>
>  I have tried to install it to
> my personal computer many times. But till now, I did not success.
>
> I have been using a pgf90 compile and the pgf90.make for making process.
> Also the f95 and gfortran had been employed to compile it.
>
> The following is the error informations which I did not find in the archive
> of Smeagol-discuss. Could you give me some advise about this problems?
>
> Compilation architecture to be used: nolibs
> If this is not what you want, create the right
> arch.make file using the models in Sys
>
> Hit ^C to abort...
>
> ==> Information about compiler and flags
> sed  "s/SIESTA_ARCH/nolibs/g" version.F > temp0.F
> sed  "s/FFLAGS/ /g" temp0.F > temp.F
> pgf90 -c -O  temp.F
>
>
>
> give me valuable guidelines, fix the problem.
>
>
> Yours
> Srinivasan P
>
>
> ------------------------------
>
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> End of Smeagol-discuss Digest, Vol 16, Issue 18
> ***********************************************
>



-- 
Assa Aravindh.S
Research Scholar
Theory and Computational Studies Section,
Material Science Division, IGCAR, India
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