Note that the Engel-Vosko GGA is not designed for total energies but optimized
for exact exchange only,
so do not use it for optimization or any total energy related quantities.
the following EXC switches should be ralated to EV:
15 : Engel-Vosko 93 GGA exchange with Perdew-Wang 91 GGA
correlation term
25 : Engel-Vosko 93 GGA exchange with LSDA correlation term
26 : Engel-Vosko 93 GGA exchange potential \cite{EVo93} with LSDA
potential correlation
term combined with
Perdew-Wang 91 GGA exchange energy with Perdew-Wang 91 GGA correlation term.
Ciao
Gerhard
====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
________________________________________
Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at
zeus.theochem.tuwien.ac.at]" im Auftrag von "Ghosh SUDDHASATTWA
[ssghosh at igcar.gov.in]
Gesendet: Sonntag, 15. Mai 2011 12:41
Bis: 'A Mailing list for WIEN2k users'
Betreff: [Wien] Enthalpy of formation of chlorides
Dear Wien2k users,
Has anybody done enthalpy of formation of double chlorides like Na2MgCl4?
Anybody can suggest if GGA is good enough for these chlorides? How EVGGA is
implemented in Wien2k?
Any suggestions please ?
Thanks
Suddhasattwa
