[Wien] EECE in lapw2?

[Peter Blaha]

EECE stands for "exact exchange for correlated electrons" and implements
 onsite HF-exchange inside the spheres. One can then do hybrid-methods
with that, eventually replacing LDA+U (although it is much less working
than we hoped).

However, it is not yet available in the current release, but will be
released WIEN2k_07.


G.C.ZHOU schrieb:
> Dear prof. and users:
>    I have read the program in lapw2.F, when the MODUS1='EECE ', I can do 
> the density for select
> electron of atoms. And I read the program is write:
>  
>       IF(MODUS1.eq.'EECE ') then
>        read(5,*)natu         !EECE
>         do i=1,natu          !EECE
>          read(5,*)jatu,nlatu !EECE
>         enddo                !EECE
>        endif
>  
> the file 5 is case.in2, and I what to calculated the d electron of Zn in 
> ZnO, and write the
> case.in2 as:
>  
> TOT  EECE           (TOT,FOR,QTL,EFG,FERMI)
>       -9.3      24.0 0.50 0.05                EMIN, NE, ESEPERMIN, ESEPER0
> TETRA    0.000          (GAUSS,ROOT,TEMP,TETRA,ALL      eval)
> 1
> 1 2
>   0 0  4 0  4 4  6 0  6 4  8 0  8 4  8 8 10 0 10 4 10 8
>   0 0  4 0  4 4  6 0  6 4  8 0  8 4  8 8 10 0 10 4 10 8
>  20.          GMAX
> NOFILE        FILE/NOFILE  write recprlist
>  
> unfortunately, I can't do the dstart in the init_lapw.
> what I want to know that how I can write the case.in2 when I want to do 
> the EECE? and what's
> the meaning of jatu and nlatu? how to set it in the calculation.
>  
> Or, I should use another way???
>  
> Thanks!
>  
> ------------------------------------------------------------------------
> G.C.ZHOU
> 2006-12-18
> 
> 
> ------------------------------------------------------------------------
> 
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-- 

                                      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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