Ok guys .. I just programmed the Kubo-Greenwood conductivity formula for any symmetry and any number of k-points. But it is limited to the no-spin and no-uspp calculations. Also the correction for the non-localility of the pseudopotential is not included. If it is of interest to include this code in the espresso package just let me know.
Now, I am interested in calculating the correction due to the non-local part of the pseudopotential asap but I need some info on the 'technical' details on how that is implemented in pwscf. I am digging into the code already but it would be faster and better if I can see some mathematical expressions. Thanks, Lazaro > Hello everyone, Could some one please tell me if the Kubo-Greenwood > formula for the optical conductivity has been implemented in pwscf ? > Thanks, Lazaro > > > -- > ============================================================= > Dr. Lazaro Calderin > Dpt. of Theoretical, Atomic and Optical Physics > Univ. of Valladolid, 47005 Valladolid. Spain > Phone: +34 983 423891 Fax: +34 983 423013 > E-mails: calderin at fta.uva.es or calderin at physics.queensu.ca > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum >
