[Wien] TPSS-H-Fock-alpha

[Peter Blaha]

Yes, internally -orb will be switched on for some programs. However,
the -eece switch   cenerates case.inorb,indm and modifications of in0
itself. All you have to provide is a proper case.ineece file, no manual
changes of other files are necessary. (Eventually you may want to modify
the automatically generated case.in0eece file and increase LUSE.

John Appleton schrieb:
> Dear Prof. Blaha,
> I would like to know if TPSS-H-Fock-alpha and other hybrid functional 
> calculations automatically switches on -orb. This is because I see that 
> a case.inorb(c) is created when running "runsp_lapw -eece (-so)....." 
> but  the fourth and fifth lines do not conform to any of the ORB options 
> in section 7.2. Secondly when running hybrid calculations should the 
> NR2V in case.in0 below be changed to EECE?
> 
>  
> ------------------ top of file: case.in0 --------------------
> TOT        13                     ! MULT/COUL/EXCH/POT /TOT ; VXC-SWITCH
> NR2V     IFFT      8         ! R2V EECE/HYBR IFFT LUSE
> 30   30   108      4.00         min IFFT-parameters, enhancement factor
> ------------------- bottom of file ---------------------------
>       
> Thank you.
> 
> 
> ------------------------------------------------------------------------
> 
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 

                                       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/
--------------------------------------------------------------------------