[DFTB-Plus-User] band structure in eV
R.Perez Garcia
r.perez.garcia at student.rug.nl
Sun Jul 15 11:56:35 CEST 2012
Dear all,
I think I get the band structure finally, which is good... Thank you to everybody that helped me.
One more question:
If I want the energy in eV, is there a way to transform the whole band_tot.dat into that units? Do I really need to make a small program or try to modify the python code of dp_bands?
Kind regards from the humid and warm Kyoto: R
On 11-07-12, "R.Perez Garcia" <r.perez.garcia at student.rug.nl> wrote:
> Dear Mr. Knaup,
> Thank you for the answer.
> I see now.. I was trying to see a nice "typical" plot but I believe for my system it is just very messy plot.
> I really appreciate your suggestions.
> Best regards: R
>
> On 11-07-12, "Jan M. Knaup" <Jan.Knaup at bccms.uni-bremen.de> wrote:
> > Dear Rodrigo,
> >
> >
> > the band_tot.dat file is structured to be very convenient to plot. The first column is the k-point number and will serve as your x-axis. You can use the index to apply the usual \gamma, K, L etc labels corresponding to your input file. The other columns contain the energies for the eigenstates at the corresponding k-point.
> >
> >
> >
> >
> > Practically, you can plot the bant_tot.dat file e.g. by importing it into xmgrace as an NXY data set. (data->import ascii-> change XY to NXY). Or you can use a command like
> > "plot for [i =2:XXX] 'bant_tot.dat' u 1:i with lines notitle"
> >
> >
> > in gnuplot 4.4 or higherm where you replace the XXX by the number of columns in the file (should be the same as (N_el/2)+1 ).
> >
> >
> > Hope that helps,
> >
> >
> > Jan
> >
> >
> >
> > Jan M. Knaup | Fon +49-(0)421-218-62351
> > Dipl. Phys. Dr. rer. nat. | Fax +49-(0)421-218-62770
> >
> >
> > Universität Bremen - BCCMS |
> > Am Fallturm 1 | Jan.Knaup at bccms.uni-bremen.de
> >
> >
> > 28359 Bremen | JanKnaup at gmail.com
> >
> >
> > Germany | www.bccms.uni-bremen.de(http://www.bccms.uni-bremen.de/)
> >
> >
> >
> > 2012/7/11 R.Perez Garcia <r.perez.garcia at student.rug.nl>
> >
> > >
> > >
> > > Dear dr. Penazzi,
> > > Thank you very much for your kind answer.
> > > I believe i follow the tutorial adecquately. I should copy the answer prof. Aradi gently send me a few seconds ago.
> > > " If you use MaxSCCIterations = 1, the SCC won't converge, but you also
> > >
> > >
> > > do not want it to converge, so it is fine. Best regards, Bálint"
> > > So that problem is solved. However now I have dificulties to plot the band_tot.dat if somebody could please explain the structure of the output would be fantastic.
> > >
> > >
> > > Thank you very much for your attention.
> > > Best regards: Rodrigo
> > >
> > >
> > > On 11-07-12, Gabriele Penazzi <gabriele.penazzi at bccms.uni-bremen.de> wrote:
> > > >
> > > >
> > > >
> > > >
> > > >
> > > >
> > > >
> > > >
> > > >
> > > >
> > > >
> > > >
> > > >
> > > > On 07/11/2012 09:04 AM, R.Perez Garcia
> > > > wrote:
> > > >
> > > >
> > > >
> > > >
> > > > >
> > > > >
> > > > >
> > > > >
> > > > > >
> > > > > > Dear Prof. Aradi,
> > > > > >
> > > > > >
> > > > >
> > > > > Dear DFTB+ especialists,
> > > > >
> > > > >
> > > > > >
> > > > > >
> > > > > >
> > > > > >
> > > > > >
> > > > > >
> > > > > >
> > > > > > I am starting to use DBTB+ and I successfully did so
> > > > > > until now.
> > > > > >
> > > > > > I can not calculate the band structure due to a
> > > > > > convergence problem.
> > > > > >
> > > > > > I did follow your tutorial, and after SCC convergence
> > > > > > (21iterations) and satisfactorily calculate the DOS,
> > > > > > the BandStructure calculation crashes.
> > > > > >
> > > > > >
> > > > > >
> > > > > > I put the necessary files, charges.bin and geom.gen,
> > > > > > in a new directory together with the dftb_in.hsd
> > > > > > (with all the small changes suggested by you, I think
> > > > > > ) but it can not converged.[cut]
> > > > > >
> > > > > >
> > > > >
> > > > >
> > > > >
> > > > >
> > > > >
> > > > >
> > > >
> > > >
> > > >
> > > > Hi Rodrigo,
> > > >
> > > >
> > > >
> > > > from your input file and output error it looks like you're trying to
> > > > solve the SCC cycle again. This is wrong, you must first calculate
> > > > the charge density with a k-point sampling suitable for that, and
> > > > then import the charge in the band structure calculation WITHOUT
> > > > solving the scc cycle again. Otherwise the code will try to solve
> > > > it using as a k-point sampling the k lines you specified, that's why
> > > > it doesn't converge.
> > > >
> > > >
> > > >
> > > > Check the online example:
> > > >
> > > >
> > > > http://www.dftb-plus.info/fileadmin/DFTB-Plus/public/recipes/html/basics/bandstruct.html
> > > >
> > > >
> > > >
> > > > In the section "Calculating the band structure" in the input file
> > > > there's a flag "ReadInitialCharges = Yes"
> > > >
> > > > Copy again your charges from the converged calculation and use this
> > > > flag (which gives instruction to the code not to calculate the
> > > > charge again), and probably your problem will be gone.
> > > >
> > > >
> > > >
> > > > Gabriele
> > > >
> > > >
> > > >
> > > >
> > > >
> > > >
> > > >
> > > >
> > > > --
> > > > Dr. Gabriele Penazzi
> > > > BCCMS - University of Bremen
> > > >
> > > > http://www.bccms.uni-bremen.de/
> > > > http://sites.google.com/site/gabrielepenazzi/
> > > >
> > > > phone: +49 (0) 421 218 62337(tel:%2B49%20%280%29%20421%20218%2062337)
> > > > fax: +49 (0) 421 218 62770(tel:%2B49%20%280%29%20421%20218%2062770)
> > > >
> > > >
> > > >
> > > >
> > > >
> > > >
> > > >
> > > >
> > >
> > >
> > >
> > >
> > > _______________________________________________
> > >
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>
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