[Wien] re-initialization issue with mBJ on reducing RMT

[tran at theochem.tuwien.ac.at]

Hi,

Yes, it is better to reinitialize and run PBEsol again before
switching to mBJ.

F. Tran

On Thu, 26 Sep 2013, Ushma Ahuja wrote:

> Dear Wien 2k users,
> 
> I am working with Wien2k 12.1 for calculating electronic and optical properties of MoTeSe using a 1x1x2 supercell.
> Scf convergence with pbe-sol gga was successful and error free (I reduced the RMT by 5%) so I proceeded with mBJ calculations.
> While running the scf with mBJ potential, I got an error in LAPW1: "Select:  No energy limit found for atom2, L=0" Select: Ebottom 2.97919, Etop -200.000.
> Now I am trying to reduce the RMT more or change the energy between core and valence states to rectify this error. 
> If I do that, do I need to reinitialize and run pbe sol again and then switch to mBJ calc? or can I directly re-initialize in some way for mBJ calc only?
> 
> rgds
> Ushma Ahuja
> ML Sukhadia University
> Udaipur, India
> 
>