[DFTB-Plus-User] DFTB-Plus-User Digest, Vol 15, Issue 1
Marton
vormar at gmail.com
Fri Nov 6 19:57:23 CET 2015
Sorry, Matias, I was hoping you were asking about those features because I
knew their origin :) I cannot help in regards of the smaller scale spikes.
Marton
On Fri, Nov 6, 2015 at 11:56 AM, matias berdakin <matiasberdakin at gmail.com>
wrote:
>
> 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>:
>
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>> 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
>> > }
>> > }
>> > }
>> >
>> >
>> >
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>> >
>>
>> ------------------------------
>>
>> 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
>> >
>> >
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>> http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20151106/10b4593c/attachment.png
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>>
>> ------------------------------
>>
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>> End of DFTB-Plus-User Digest, Vol 15, Issue 1
>> *********************************************
>>
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