[Wien] Bug for DFT+U in WIEN2k_16

[Peter Blaha]

Dear Wien2k users,

Unfortunately there is a severe bug for DFT+U (or EECE) in WIEN2k_16.

It concerns all cases, where you have for your correlated atom(s) (eg. 
Fe in Fe3O4)

MULT > 1

Calculations with MULT=1  (eg. the standard AFM-NiO case) are not 
affected. Also calculations with spin-orbit coupling are not affected.

The error is in the new SRC_lapw2 code, which calculates in WIEN2k_16 
the case.dmatup/dn files (instead of lapwdm in previous versions).

A corrected version of lapw2 is on the web and I include also the 3 
corrected subroutines, which can be put into SRC_lapw2, replacing the 
old versions. Recomile with    make all; and copy the lapw2, lapw2c 
(lapw2_mpi, lapw2c_mpi) files down  (cp lapw2 ..), ...

Sorry for the inconvenience.

Peter Blaha
-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
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