[Wien] Relaxation of already known structure

[delamora]

Experimental results are "the real thing", but usually the optimized parameters are close to these values, so you can use the experimental results.

I did an optimization of Li2O2 to discern between 2 possible structures:

Féher et al (1953) Chem. Ber. 86, 1429

Föppl (1957) Z. Anorg. Allg. Chem 291, 12

and with optimizations we were able to discard Féher's structure.



________________________________
De: wien-bounces at zeus.theochem.tuwien.ac.at <wien-bounces at zeus.theochem.tuwien.ac.at> en nombre de Jihoon Park <maximumenergyproduct at gmail.com>
Enviado: lunes, 21 de julio de 2014 02:16 p.m.
Para: A Mailing list for WIEN2k users
Asunto: [Wien] Relaxation of already known structure

Dear Users,


I am wondering if we must do the relaxation for all calculations.
I have found some first principles studies with experimental lattice constants, including Dr. Novak's work "PRB 71, 1844422 (2005)."
Therefore, I need to know if the first principles calculations with experimental lattice constants are reliable or in what case, it is good enough or somethings.
Could anybody please give me some guidance?


All my best
Jihoon Park
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