GGA

Run-time issues concerning Yambo that are not covered in the above forums.

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GGA

Postby zchen » Fri Sep 17, 2010 3:17 pm

Hi, all
After running ABINIT with GGA PBE (xc function) I insert the KSS file to yambo code to calculate GW and BSE. I found yambo always use LDA Perdew & Wang (xc function). Does yambo support GGA ? However can we choose exchange-correlation function in yambo?

Thanks

Zhifan Chen
Dept of Physics
Clark Atlanta University
USA
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Re: GGA

Postby myrta gruning » Fri Sep 17, 2010 4:15 pm

Dear Zhifan Chen

At the moment Yambo dos not support GGAs.
The XC functional cannot be chosen:
When Yambo recognizes the XC functional in the DFT calculation, it automatically uses that XC functional.
When it does not recognize the XC functional, Yambo switches indeed to LDA Perdew & Wang.
Of course the mismatch between the XC functional in the DFT and in the YAMBO calculation introduces an error. In general this won't be big because the XC potentials (thus the KS wavefunction and energies) are similar but still it is better to have the same XC. Since you are calculating the GW corrections, and the QP energies should not depend on the 0 order, I would advise, if possible, to use LDA for your DFT calculations.

Regards,
Myrta
Dr Myrta GrĂ¼ning
Atomistic Simulation Centre
Queen's University Belfast - Northern Ireland

http://www.researcherid.com/rid/B-1515-2009
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