Dear Prof Peter Blaha, Thank you for your feedback.
I understood that modifying lapwdm may be the most adequate way for resolving such task.However, I decided to start with considering the influence of the content of case.weightup on the result of lapwdm.
At the begining I just putted all weights in this file to zero. Then I was consequently changing the weight for only one eigenvalue by the value of its original weight. As a result, I have noticed that some eigenstates possess zero values for all spin projections (it should be noted that I entered all possible orbitals in case.indmc). I’m confused about the meaning of zero spin values. I thought that result of lapwdm represents some product of the charge contributions, that are usually calculated by lapw 2, and spin polarization values that reflects the relative ratio of spin projections. Now I’m just confused about interpreting sx,sy,sz values for a certain (E,k)-state.
Sincerely yours, Artem Tarasov Department of Solid State Electronics SPSU. _______________________________________________ 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
