E vs k band structure

Total energy, geometry optimization, DFT+U, spin....

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mohua
Posts: 16
Joined: Mon Feb 22, 2010 3:40 pm

E vs k band structure

Post by mohua » Sun May 23, 2010 12:12 am

Hello,
I need to plot the Energy vs wave vector diagram of a perovskite material. Could anyone please direct me to to any tutorial or reading material about this. Thanks in advance.
Mohua

ilyes
Posts: 4
Joined: Sat May 08, 2010 10:54 am

Re: E vs k band structure

Post by ilyes » Tue May 25, 2010 6:59 pm

Dear Mohua,

First of all you post is in the wrong place. This section is for the response calculations.
To answer you question, try the tutorials of abinit then try to find out what you need in the tests directories: tests_v1 and test_v2 in the ABINIT distribution.

Ilyes Hamdi

mverstra
Posts: 655
Joined: Wed Aug 19, 2009 12:01 pm

Re: E vs k band structure

Post by mverstra » Wed May 26, 2010 9:25 am

Matthieu Verstraete
University of Liege, Belgium

mohua
Posts: 16
Joined: Mon Feb 22, 2010 3:40 pm

Re: E vs k band structure

Post by mohua » Wed May 26, 2010 7:41 pm

Dear lyes Hamdi,
Thanks a lot for your help. I realized my mistake soon after but could not delete the post.
Regards
Mohua

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