[Wien] happy 2007

[Ali Reshak]

HAPPY NEW YEAR
    
   
  May the New Year bring You Happiness and Peace
  and the Strength & Courage to follow your dreams,
  May you forget the weight of Yesterday & Focus on the 
  Path ahead guided by your Heart & the light of Hope,
  May you find beauty in everything and Goodness in
  Every Heart and May You always Remember that 
  YOU ARE BLESSED
   
   
   
  Here is wishing you a New Year
  That  begins   the   nicest   way
  And just keeps growing happier
  with     every      passing    day.
    
   with lots of best wishes 
   
  Ali Hussain Reshak
Prof. Inst. of Phys.
Czech Rep.


Peter Blaha <pblaha at theochem.tuwien.ac.at> wrote: 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
--------------------------------------------------------------------------
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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