[Wien] Accuracy (relevance almost) of lstart energies

[Peter Blaha]

For which case does this happen ?

To my understanding this can only happen with:

a) nonspherical atoms (with GGA). It is well known that GGAs lead to 
some nonspherical occupation (eg. for a C atom 2 p orbitals are 
occupied, but one is empty; while lstart occupies all 3 p orbitals equally).

b) non-integer occupation (with TEMP) in transition metal atoms.

Laurence Marks schrieb:
> Thanks Peter.
> 
> That does leave open the related question of why for some atoms Wien2k
> gives a lower total energy than lstart.....(with RELA).
> 
>