lapwdm rns completely independent of lapw2, except that it normally uses
the weight files from lapw2 to know which states are occupied and which
are empty, i.e. over which states it sum.
With the weigth-trick you do not do a summation, but have the
contribution of only one state (eigenvalue).
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.
--
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
WWW:
http://www.imc.tuwien.ac.at/tc_blaha-------------------------------------------------------------------------
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