[Wien] Error bar

[Kurt Lejaeghere]

Dear Sahra Sahraii

the difference between your calculated and experimental values depends  
on the exchange-correlation functional you use. When using PBE, for  
example, it is about 0.01 eV/atom for energy differences between  
chemically and structurally similar compounds, 0.03 eV/atom for  
chemically similar yet structurally dissimilar compounds and 0.15  
eV/atom for substantially different compounds (like atoms vs solids).

You can find more information at
dx.doi.org/DOI:10.1080/10408436.2013.772503
which also lists error bars for volumes, bulk moduli, ...

Kind regards

Kurt

Citeren Sahra Sahraii <sahraii1900 at yahoo.com>:

> Dear wien2kusers
>  
> I'm learning wien2k for calculating electronic property, I wan to  
> know what's the error bar for calculating Energy in the wien2k code?
> Thank you in advance
> Best regards