[Wien] new version

[Peter Blaha]

Dear WIEN users!

A new version is on the WIEN2k update page.

The reason for this extra email is, that we think we found a possible severe
bug in the LDA+U part of the program. The situation is not yet completely
clear but our tests seem to indicate that these fixes are necessary.

Problems with LDA+U might have been in 2 situations:

a) Real case, without spin-orbit coupling (with inversion symmetry), 
   but the density matrix (of some atoms) has imaginary parts:

   In this case we believe now that both, the LDA+U eigenvalues (due to a
   bug in SRC_lapw1/horb.F) AND the LDA+U total-energy (due to a problem in 
   SRC_orb/vldau.f) are wrong.

b) Complex case (without inversion symmetry): The LDA+U eigenvalues are ok
   (also the scf-solution is ok), but the total-energy is wrong.

Please check all your LDA+U calculations wether or not the density matrix
has an imaginary part (just check the scf file!).

A purely "real" dmat gave probably correct results.

With the fixes in the new versions several tests with real/complex code and
supercells with reduced symmetry seem to give consistent results.
Unfortunately we do NOT yet really understand the fix for E-tot.

Regards
 
                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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