[Pw_forum] sample_bias of STM simulation

[Mohsen Modaresi]

Dear Cao,
The WaNT package could simulate coherent transport between two electrodes.
In the Landuer-Buttiker formalism by increasing the bias voltage energy
window opens and current increases. WaNT cna calculate current in the
Landuer-Buttiker approach.

On Sun, Aug 28, 2011 at 8:11 PM, Cao TF <tfcao at theory.issp.ac.cn> wrote:

> **
> Dear QE users
> I want to get the STM image of hydrogen atoms adsorbed on graphene .So I
> have to set the parameter "sample_bias" . How can I get it' value. Any
> suggestions. Thanks in advance.
>
>
>
> ----您于 Sun, 28 Aug 2011 09:22:39 +0200 的来信中写到: ----
>
>
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> > Today's Topics:
> >
> > 1. error in epsilon.x calculation (Mahdi Faqieh nasiri)
> > 2. Re: error in epsilon.x calculation (Mohsen Modaresi)
> > 3. Re: KPOINTS (sreekar guddeti)
> >
> >
> > ----------------------------------------------------------------------
> >
> > Message: 1
> > Date: Sat, 27 Aug 2011 03:32:45 -0700 (PDT)
> > From: Mahdi Faqieh nasiri
> > Subject: [Pw_forum] error in epsilon.x calculation
> > To: "pw_forum at pwscf.org"
> > Message-ID:
> >
> > Content-Type: text/plain; charset="iso-8859-1"
> >
> > Dear all,
> > what means this error in epsilon.x calculation?
> >
> > CRASH
> >
> ?%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
> > ? ? ?task # ? ? ? ? 0
> > ? ? ?from grid_build : error # ? ? ? ? 2
> > ? ? ?non unifrom kpt grid
> >
> ?%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
> >
> > ?
> > Mahdi Faghih nasiri
> > MSC,
> > Guilan University,
> > Rasht, Iran.
> > -------------- next part --------------
> > An HTML attachment was scrubbed...
> > URL:
> http://www.democritos.it/pipermail/pw_forum/attachments/20110827/75058da1/attachment.html
> **>
> >
> > ------------------------------
> >
> > Message: 2
> > Date: Sat, 27 Aug 2011 03:47:54 -0700
> > From: Mohsen Modaresi
> > Subject: Re: [Pw_forum] error in epsilon.x calculation
> > To: Mahdi Faqieh nasiri , PWSCF Forum
> >
> > Message-ID:
> >
> > Content-Type: text/plain; charset="iso-8859-1"
> >
> > Dear Mahdi,
> > Before ask a new question check the previous discussion. you should set,
> >
> > nosym = .TRUE. ,
> > noinv = .TRUE. ,
> > Best Rigards,
> >
> > On Sat, Aug 27, 2011 at 3:32 AM, Mahdi Faqieh nasiri
> > wrote:
> >
> > > Dear all,
> > > what means this error in epsilon.x calculation?
> > >
> > > CRASH
> > >
> > >
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
> > > task # 0
> > > from grid_build : error # 2
> > > non unifrom kpt grid
> > >
> > >
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
> > >
> > >
> > > Mahdi Faghih nasiri
> > > MSC,
> > > Guilan University,
> > > Rasht, Iran.
> > >
> > > _______________________________________________
> > > Pw_forum mailing list
> > >
> <http://www.democritos.it/pipermail/pw_forum/attachments/20110827/75058da1/attachment.html>
> Pw_forum at pwscf.org
> > > http://www.democritos.it/mailman/listinfo/pw_forum
> > >
> > >
> >
> >
> > --
> > Mohsen Modarresi,
> > PhD student of Solid State Physics, Ferdowsi University of Mashhad, Iran.
>
> > Phone +98-9133452131
> > -------------- next part --------------
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> **>
> >
> > ------------------------------
> >
> > Message: 3
> > Date: Sat, 27 Aug 2011 16:37:36 +0530
> > From: sreekar guddeti
> > Subject: Re: [Pw_forum] KPOINTS
> > To:
> <http://www.democritos.it/pipermail/pw_forum/attachments/20110827/25ceeb4a/attachment-0001.htm>
> pw_forum at pwscf.org
> > Message-ID:
> >
> > Content-Type: text/plain; charset="iso-8859-1"
> >
> > @bhabya
> > Respected Mr. Sahoo,
> >
> >
> > >
> > > how can one give the k points in nscf calculation (band structure ) of
>
> > > tetragonal phase (B10)
> > >
> >
> > If by this you mean selection of kpoints along a path in the Brillouin
> > zone(generally connecting the symmetry points), I would suggest two
> options:
> > 1. Use XCrysden (http://www.xcrysden.org/XCrySDen.html) . It has an
> option
> > for generating kpoints.
> > 2. Write ur own recipe in your favourite language :D ... its fairly
> simple.
> > Make sure the format is consistent with that used in pwscf.
> >
> > PS: Its a suggestion that you start your mail with a polite address to
> the
> > community... just a suggestion... chill
> >
> > Sincerely,
> > Sreekar Guddeti
> > Undergraduate (5th year)
> > Engineering Physics
> > IIT Bombay
> > India
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-- 
Mohsen Modarresi,
PhD student of Solid State Physics, Ferdowsi University of Mashhad, Iran.
Phone +98-9133452131
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