The ABINIT Users Mailing List ( CLOSED )

[deyulu@yahoo.com]

Hello, abinit users:
       I think there is a bug in the source code cchi0q0.F90.
When computing polarizability chi0 at long wave length limit (q->0), the 
code uses the quasi-particle energies instead of KS orbital energies.
The quasi-particle energies could be simply KS orbital energies plus a 
scissor 
operator or the output from a previous GW calculation.
In the calculation of the G=0 component using perturbation theory, however, 
KS orbital energies are used. In order to fix this bug, one should change:

 rhotwx(:)=-rhotwx(:)/ediff

to

 rhotwx(:)=-rhotwx(:)/egwdiff


       Best
       Deyu

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Deyu Lu (Ph.D)

190 Chemistry Building
University of California, Davis 
One Shields Avenue
Davis, CA 95616
Office phone: (530) 754-9663
Group Webpage: http://angstrom.ucdavis.edu/

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