[Wien] EECE and HYBR functionals

[Peter Blaha]

We just found some possible inaccuracies for EECE or HYBR calculations using 
the latest WIEN2k versions.
SRC_lapw0/xcpot1.f restricts the l-max to the max l value of the LM expansion. 
For EECE and d-electrons this is just l-max=4 and we found that some results 
(total energy, but also magnetic moment) in some cases (eg. NiO) may depend a 
lot on this truncation.

In the next release, "luse" will be an input parameter, but in the meantime you 
can tweak the code and insert into xcpot1.f after the LUSE determination some 
line increasing LUSE to a larger value (from our tests, even a rather large 
value like LUSE=10 is recommended ONLY for HYBR/EECE).

          LUSE=0
       do L=1,LLMM
         LUSE=MAX(LUSE,abs(lm(1,L,JATOM)))
       enddo
       LUSE=10          !  insert this line when doing EECE or HYBR calculations


                                       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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