[Wien] Enthalpy of formation of chlorides

[Ghosh SUDDHASATTWA]

Thanks Gerhard, 
I have calculated the total energy of a few chlorides. For example,
Na2MgCl4. 
For the enthalpy of formation of Na2MgCl4 with respect to NaCl and MgCl2, I
did the total energy calculations for these compounds. All parameters like
RKmax and k-points were sufficient for self-consistency. 
Still it is not matching with the exp. data. Do I have to use LDA (Option 5)
or what else is the solution?

Thanks Gerhard once again 
Suddhasattwa 

-----Original Message-----
From: wien-bounces at zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Gerhard Fecher
Sent: Sunday, May 15, 2011 4:31 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Enthalpy of formation of chlorides

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
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