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RE: [abinit-forum] Re: why can't i print out the eigenenergies?


Chronological Thread 
  • From: "#TAO JUNGUANG#" <TAOJ0003@ntu.edu.sg>
  • To: <forum@abinit.org>
  • Subject: RE: [abinit-forum] Re: why can't i print out the eigenenergies?
  • Date: Wed, 2 May 2007 20:51:47 +0800

Thanks a lot. The problem is solved.

Can you offer an another help? To get DOS, what is the proper setting of
occopt for rutile TiO2 system? Thanks in advance.

-----Original Message-----
From: paul.boulanger@umontreal.ca [mailto:paul.boulanger@umontreal.ca]
Sent: 2007年5月2日 8:48 PM
To: forum@abinit.org
Subject: [abinit-forum] Re: why can't i print out the eigenenergies?

Hi,

Could you include your input and output files. It is difficult to understand
your problem without any information on the calculation.

As for drawing the band structure, you can use AbinitBandStructureMaker.py, a
small program written by Benjamin Tardif. It is located in:

ABINIT_DIR/util/users/AbinitBandStructureMaker.py

It is a python program which needs the Numeric librairie, so you need to
write:

> python AbinitBandStructureMaker.py

Their is PDF manual on this program in:

ABINIT_DIR/doc/users/AbinitBandStructureMaker_manual.pdf

Hope this helps,

Paul




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