[Wien] Room Temperature Calculations

[Subhra Kulshrestha]

Dear Users,

For the calculations of phase
transformation (electronic or structural) at a given temperature
using WIEN2K , what option for efmod (case.in2.st) should
be given ?  Bydefault it is TETRA with eval 0.000. 
But for calculating the Gibb's free energy, should I use TEMPS option
(with eval according to the temperature given), so that total energy
is corrected by -TS  corresponding to the temperature specified
?
  

For Lanthenides compounds (bulk) in
divalent and trivalent states.  I would like to obtain the value
of coupling energies within the 4f shell and between this shell and
5d shell.  Is it already included in the total energy ?  If
'YES', where can I get these (coupling and atomic correction energies
?

Thanks in advance, 



Subhra Kulshrestha
Senior Research Fellow(CSIR), Condensed Matter Theory Group
School of Studies in Physics, Jiwaji University
Gwalior 474011  (M.P.) INDIA



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