[Wien] TPSS-H-Fock-alpha

John Appleton banger_deep at yahoo.com
Mon Jun 16 16:47:39 CEST 2008


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.
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