[DFTB-Plus-User] DFTB-Plus-User Digest, Vol 15, Issue 1
matias berdakin
matiasberdakin at gmail.com
Fri Nov 6 18:56:16 CET 2015
Hi Marton thanks for answering in such a short time. Yes, as you say, the
intense peaks at ~-3.8 eV, -5.4 eV, -6 eV etc, are Ok. The spikes that I'm
worried about are those small features at -4.6, -4.5, and not so small, at
-6.2, -6.1, -3 … etc
cheers
Matias
2015-11-06 12:58 GMT-03:00 <dftb-plus-user-request at mailman.zfn.uni-bremen.de
>:
> Send DFTB-Plus-User mailing list submissions to
> dftb-plus-user at mailman.zfn.uni-bremen.de
>
> To subscribe or unsubscribe via the World Wide Web, visit
>
> https://mailman.zfn.uni-bremen.de/cgi-bin/mailman/listinfo/dftb-plus-user
>
> or, via email, send a message with subject or body 'help' to
> dftb-plus-user-request at mailman.zfn.uni-bremen.de
>
> You can reach the person managing the list at
> dftb-plus-user-owner at mailman.zfn.uni-bremen.de
>
> When replying, please edit your Subject line so it is more specific
> than "Re: Contents of DFTB-Plus-User digest..."
>
>
> Today's Topics:
>
> 1. Re: NEGF_MPI: rare DOS results (matias berdakin)
> 2. Re: NEGF_MPI: rare DOS results (Marton)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Fri, 6 Nov 2015 12:18:00 -0300
> From: matias berdakin <matiasberdakin at gmail.com>
> To: dftb-plus-user at mailman.zfn.uni-bremen.de
> Subject: Re: [DFTB-Plus-User] NEGF_MPI: rare DOS results
> Message-ID:
> <
> CACbPrm44reK3HshVbVGOxyaDxbKmzTPMgKTkON2zyAD9ZvXebg at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> sorry I forgot to say bye in the last mail
>
> Thanks in advance
> Matias Berdakin
>
> 2015-11-06 10:18 GMT-03:00 matias berdakin <matiasberdakin at gmail.com>:
>
> > Hi everybody
> >
> > I'm doing my firsts trials with the DFTB+_NEGF_MPI (after the Tutorial
> > examples). I'm computing the DOS and the transmission function (non scc)
> of
> > a conducting carbon nanotube. At first glance, the overall feature of
> the
> > DOS is what is expected for this system (see attached figure).
> Nevertheless
> > the result present a series of symmetric spikes that make no sense.
> > I can not find the error in the calculation. So an idea is welcome.
> > At the end of the message I have pasted the geometry and the dftb_in.hsd
> > files.
> > [image: Im?genes integradas 1]
> > Geometry = GenFormat {
> > <<< 'coords_grande.gen'
> > }
> >
> > Transport {
> > Device {
> > AtomRange = 1 240
> > FirstLayerAtoms = 1 121
> > }
> > Contact {
> > Id = "source"
> > AtomRange = 241 480
> > FermiLevel [eV] = -4.602
> > potential [eV] = 0.0
> > }
> > Contact {
> > Id = "drain"
> > AtomRange = 481 720
> > FermiLevel [eV] = -4.602
> > potential [eV] = 0.0
> > }
> > }
> >
> > Hamiltonian = DFTB {
> > SCC = No
> > MaxAngularMomentum = {
> > C = "p"
> > }
> >
> > SlaterKosterFiles = Type2FileNames {
> > Prefix = "/mio-1-1/"
> >
> > Separator = "-"
> > Suffix = ".skf"
> > }
> >
> > Eigensolver = GreensFunction {
> > ContourPoints = 50 50
> > }
> >
> > Analysis = {
> > TunnelingAndDos {
> > Verbosity = 101
> > EnergyRange [eV] = -7.0 -3.0
> > EnergyStep [eV] = 0.005
> > Region = {
> > Atoms = 1 240
> > }
> > }
> > }
> >
> >
> >
> -------------- next part --------------
> An HTML attachment was scrubbed...
> URL: <
> http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20151106/b8a51ccf/attachment-0001.html
> >
> -------------- next part --------------
> A non-text attachment was scrubbed...
> Name: localDOS.png
> Type: image/png
> Size: 7109 bytes
> Desc: not available
> URL: <
> http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20151106/b8a51ccf/attachment-0001.png
> >
>
> ------------------------------
>
> Message: 2
> Date: Fri, 6 Nov 2015 09:57:19 -0600
> From: Marton <vormar at gmail.com>
> To: "User list for DFTB+ related questions"
> <dftb-plus-user at mailman.zfn.uni-bremen.de>
> Subject: Re: [DFTB-Plus-User] NEGF_MPI: rare DOS results
> Message-ID:
> <CAEFsdKUe-vhzUXfPTkgf6fbU3F53TfV=
> BrgWNG_XK-Vn_Rrujg at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Hi Matias,
>
> Do you mean the high intensity spikes at energies ~-3.8 eV, -5.4 eV, -6 eV,
> etc?
>
> If yes -- I am not familiar with the NEGF code but I think it is actually a
> good sign if you get those spikes (=Van Hove singularities) in the DOS of
> nanotubes:
>
>
> https://www.google.com/search?q=nanotube+dos&biw=1215&bih=915&source=lnms&tbm=isch&sa=X&ved=0CAYQ_AUoAWoVChMIxaXTmpL8yAIVCjs-Ch2nLAXL
>
> Cheers,
> Marton Voros
>
> --
> Materials Science Division
> Argonne National Laboratory
>
> On Fri, Nov 6, 2015 at 9:18 AM, matias berdakin <matiasberdakin at gmail.com>
> wrote:
>
> > sorry I forgot to say bye in the last mail
> >
> > Thanks in advance
> > Matias Berdakin
> >
> > 2015-11-06 10:18 GMT-03:00 matias berdakin <matiasberdakin at gmail.com>:
> >
> >> Hi everybody
> >>
> >> I'm doing my firsts trials with the DFTB+_NEGF_MPI (after the Tutorial
> >> examples). I'm computing the DOS and the transmission function (non
> scc) of
> >> a conducting carbon nanotube. At first glance, the overall feature of
> the
> >> DOS is what is expected for this system (see attached figure).
> Nevertheless
> >> the result present a series of symmetric spikes that make no sense.
> >> I can not find the error in the calculation. So an idea is welcome.
> >> At the end of the message I have pasted the geometry and the dftb_in.hsd
> >> files.
> >> [image: Im?genes integradas 1]
> >> Geometry = GenFormat {
> >> <<< 'coords_grande.gen'
> >> }
> >>
> >> Transport {
> >> Device {
> >> AtomRange = 1 240
> >> FirstLayerAtoms = 1 121
> >> }
> >> Contact {
> >> Id = "source"
> >> AtomRange = 241 480
> >> FermiLevel [eV] = -4.602
> >> potential [eV] = 0.0
> >> }
> >> Contact {
> >> Id = "drain"
> >> AtomRange = 481 720
> >> FermiLevel [eV] = -4.602
> >> potential [eV] = 0.0
> >> }
> >> }
> >>
> >> Hamiltonian = DFTB {
> >> SCC = No
> >> MaxAngularMomentum = {
> >> C = "p"
> >> }
> >>
> >> SlaterKosterFiles = Type2FileNames {
> >> Prefix = "/mio-1-1/"
> >>
> >> Separator = "-"
> >> Suffix = ".skf"
> >> }
> >>
> >> Eigensolver = GreensFunction {
> >> ContourPoints = 50 50
> >> }
> >>
> >> Analysis = {
> >> TunnelingAndDos {
> >> Verbosity = 101
> >> EnergyRange [eV] = -7.0 -3.0
> >> EnergyStep [eV] = 0.005
> >> Region = {
> >> Atoms = 1 240
> >> }
> >> }
> >> }
> >>
> >>
> >>
> >
> > _______________________________________________
> > DFTB-Plus-User mailing list
> > DFTB-Plus-User at mailman.zfn.uni-bremen.de
> >
> https://mailman.zfn.uni-bremen.de/cgi-bin/mailman/listinfo/dftb-plus-user
> >
> >
> -------------- next part --------------
> An HTML attachment was scrubbed...
> URL: <
> http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20151106/10b4593c/attachment.html
> >
> -------------- next part --------------
> A non-text attachment was scrubbed...
> Name: localDOS.png
> Type: image/png
> Size: 7109 bytes
> Desc: not available
> URL: <
> http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20151106/10b4593c/attachment.png
> >
>
> ------------------------------
>
> _______________________________________________
> DFTB-Plus-User mailing list
> DFTB-Plus-User at mailman.zfn.uni-bremen.de
> https://mailman.zfn.uni-bremen.de/cgi-bin/mailman/listinfo/dftb-plus-user
>
>
> End of DFTB-Plus-User Digest, Vol 15, Issue 1
> *********************************************
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20151106/7a030302/attachment-0001.html>
More information about the DFTB-Plus-User
mailing list