relaxation

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

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fariba
Posts: 15
Joined: Sat Sep 18, 2010 3:18 pm

relaxation

Post by fariba » Sun Sep 19, 2010 2:07 pm

Hi
I have the same problem in relaxation & I know that relaxation's input variables are much more than "optcell" so I was wondering if you introduce some examples to me.
tnx
fariba

david.waroquiers
Posts: 138
Joined: Sat Aug 15, 2009 12:45 am

Re: relaxation

Post by david.waroquiers » Mon Sep 20, 2010 9:57 am

Hello,

You could start with the 4 basic lessons of the tutorial. Specifically, you will find information about relaxation in basic lesson 3. Do not forget to do your convergence studies (basic lessons 1-2). The basic lesson 4 deals with the metallic occupation of the energy levels.

David

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