[Pw_forum] oxygen molecule

Paolo Giannozzi giannozz at democritos.it
Tue Nov 10 15:03:16 CET 2009

ali kazempour wrote:

> I want the chemical potential of oxygen molecule , but the binding 
> energy that I get is too far from  experiment and theoretical results

from theoretical results with the same theory? once upon a time
I got a binding energy for O_2 of 7.2eV with LDA, 5.7eV with PBE.
Experiments: 5.12eV.

>   ecutwfc   = 45.D0,
>   ecutrho   = 400.D0,

> O  1.00 o.optgga1.fhi.UPF

this is not ultrasoft: ecutwfc is maybe too little, ecutrho shouldn't
be specified

Paolo Giannozzi, Democritos and University of Udine, Italy

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