atom and l,m projection of electronic band structure

antonio · Post by **antonio** » Wed Apr 30, 2014 5:45 pm

Dear all,

is there any way to get the electronic band structure resolved by atom and l,m quantum numbers with norm-conserving pseudopotentials? If yes, is there any postprocessing tool like
AbinitBandStructureMaker.py that I can use to generate the xmgrace file?

Thanks a lot in advance for your kind help

Best

Antonio

jzwanzig · Post by **jzwanzig** » Thu May 01, 2014 3:11 am

I think prtdos 3 in combination with prtdosm 1 will do what you're looking for.

antonio · Post by **antonio** » Tue May 06, 2014 4:25 pm

Dear prof. Zwanziger,

thanks for your reply. I repeated the calculation and I'm afraid that prtdos 3and prtdosm 1 work only for the DOS and not for the Band Structure along a path in k-space, or maybe the script AbinitBandStructureMaker.py is not able to extract that information, although I don't see it in the output file.

Thanks again for your help.

Best

Antonio

jzwanzig · Post by **jzwanzig** » Wed May 07, 2014 1:14 am

Oh, I see I misunderstood your question. The post-processing tool cut3d can do what you want, I believe--see the help file http://www.abinit.org/documentation/hel ... _help.html item 1.b.

antonio · Post by **antonio** » Wed May 14, 2014 2:58 pm

Thanks for your answer.

I was thinking more to some way to generate the entire band structure along a k-path where I select, for example, only the d and p contributions of some atoms.

ABINIT Discussion Forums

atom and l,m projection of electronic band structure

atom and l,m projection of electronic band structure

Re: atom and l,m projection of electronic band structure

Re: atom and l,m projection of electronic band structure

Re: atom and l,m projection of electronic band structure

Re: atom and l,m projection of electronic band structure