need code for band structure

sriram06 · Post by **sriram06** » Fri Jan 28, 2011 9:07 am

Dear All
I'm new to ABINIT.
Can any one tell me the basics to determine the band structure calculation for a required material.
I'm using windows 5.6.4 binary.

david.waroquiers · Post by **david.waroquiers** » Fri Jan 28, 2011 10:03 am

Hi,

I would advice you to make the tutorials 1 to 4. It is quite self-explanatory and you will learn a lot about the basics of abinit. Specifically, you will see how to determine a band structure in tutorial 3 (but do tutorial 1 and 2 first if you havent).

David

sriram06 · Post by **sriram06** » Sat Jan 29, 2011 12:17 pm

Thanks David

I have modified the band structure program of Silicon to find the band structure for another one.
How to visualize the electronic structure from the abinit.out file

jzwanzig · Post by **jzwanzig** » Mon Jan 31, 2011 9:46 am

The _EIG file (generated by default using the prteig 1 option) has the energies as functions of k points. You can extract what you need from there. There is also a little utility in the abinit install directory, under util/users, called AbinitBandStructureMaker.py. You have to run it twice, first on your output file so it can make a "database" of energies, and then on the database so it can make a file readable by the xmgrace plotting program.

sriram06 · Post by **sriram06** » Fri Feb 04, 2011 4:55 am

while i'm running abinitbandstructuremaker.py i have got problem it did not compile.
I'm using windows xp binaries.
Please help me to get rid of this

jzwanzig · Post by **jzwanzig** » Mon Feb 07, 2011 5:52 pm

The ab*.py script isn't a program to be compiled, it's a python script that has to be interpreted by a python interpreter. So you need to have python running on your system and then execute something like "python ab*.py <your output file name>".

sriram06 · Post by **sriram06** » Mon Feb 14, 2011 11:49 am

Dear Sir,
Is there any printed material Or ebook to study the abinit working other than abinit tutorial in web

jzwanzig · Post by **jzwanzig** » Mon Feb 14, 2011 9:46 pm

Yes, see the various comprehensive reviews by Gonze et al., for example Computer Physics Communications, 40th Anniversary Issue, 180, 2582 (2009).

sriram06 · Post by **sriram06** » Fri Apr 22, 2011 12:35 pm

Dear Sir

I need a complete program code to find the optical properties of a compound in ABINIT(For model)
Can you suggest anything

jtalla · Post by **jtalla** » Thu May 26, 2011 12:10 am

Hello

when I run AbintBandStructureMaker.py script I got the following message:
File "C:/Python27/AbinitBandStructureMaker.py", line 16, in <module>
from Numeric import *
ImportError: No module named Numeric

I am not sure how get over this?
Thanks

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need code for band structure

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