Dear Prof. Blaha,
I have obtained converged structure (Volume vs. E) of
LiCoSbO6 by using spin polarization only for Co. However, while doing
a,b,c, Gamma variation for monoclinic lattice I have again encountered
Ghost Band error. In this case I have found that keeping the spin
polarization for every atoms keep the simulation going without any error.
Please suggest am I doing something wrong?
I have attached the structure with this mail.Looking forward to hearing from you. with regards,
LiCo2SbO6_abcG.struct
Description: Binary data
_______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
