[Wien] Can we compare the energies of cases calculated with different versions

[Peter Blaha]

No, although 2Ry sound a lot ??.

It is mentioned in the "update" section of www.wien2k.at, when the 
numerical details have been changed.
In the recent version in particular the core eigenvalues are printed 
with higher accuracy which may lead to quite some effect due to 
different rounding errors.


yxl at email.jlu.edu.cn schrieb:
> Dear users,
>   Can we compare the energies of cases calculated with different wien2k versions? I calculated the same case with wien2k05,wien2k06 and wien2k07,
> the total energy is nearly the same with wien2k05/06, but 2Ry lower than the case calculated with wien2k07.
>   What differences of the different versions lead to the different total energy?
> yours sincerely,
> hongxia
> 
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien