[Wien] Room Temperature Calculations

[Laurence Marks]

In case.in2 (not case.in2_st) TEMPS will include the Fermi-Dirac
(electronic) contribution. At least at room temperature this is
probably smaller than the phonon contribution.

Not sure about your second question. In principle all terms such as
this are included in the energy and I doubt that it is possible to
seperate out these terms. Remember that you are not using an orbital
based code, instead an all-electron APW+lo code.

2009/8/29 Subhra Kulshrestha <kuls_gwl2 at yahoo.com>:
> 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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-- 
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
Web: www.numis.northwestern.edu
Chair, Commission on Electron Crystallography of IUCR
www.numis.northwestern.edu/
Electron crystallography is the branch of science that uses electron
scattering to study the structure of matter.