internal error in SET_CORE_WF

Message

elsilva · #1 Post by **elsilva** » Mon May 28, 2012 5:33 pm

I want to calculate the electronic structure of Gd2O3 by employing the GGA-PBE and the HSe06 functionals. This oxide has f-type orbitals and I intend to do a calculation in which the f-type electrons are considered to be core type. For this I'm using the POTCAR file PAW_PBE Gd_3 and PAW_PBE O. When performing the GGA-PBE calculations, all goes well, but when restarting the HSE06 calculation, reading the previous GGA-PBE WAVECAR file, I get the following error:
internal error in SET_CORE_WF: core electrons incorrect 55.0000000000000
62.0000000000000

I'm guessing this is a problem in the POTCAR Gd_3, because when using the PAW_PBE Gd (considering the f-type electrons as valence electrons) the calculation comes out fine.

I would appreciate advise regarding this matter in order to solve the problem.

Regards
ES

lello · #2 Post by **lello** » Tue Jun 19, 2012 10:50 am

Hi, I am tring to run a test calculation on Gd2O3, and I have the opposite problem, I can converge with the Gd_3 but not with the "recommended" Gd POTCAR (both PAW_PBE). I am also using the HSE functional and it seems to converge. But I didn't let the calculation finish.

Did you use and U correction to get the calculation converged with the Gd POTCAR?

Thanks
Lello

#3 Post by **admin** » Tue Jun 19, 2012 11:31 am

Gd_3 is simplified pseudopotential which is good for structure relaxations. HSE works with the full set of valence electrons. Corresponding pseudopotential is Gd. Because of different number of electrons WAVECAR obtained using Gb_3 is not compatible with the HSE calculation.

elsilva · #4 Post by **elsilva** » Fri Jun 22, 2012 4:18 pm

Thank-you for the reply. Regarding Lello's question: when using GGA+U I get converged results until I define U-J=5. But, for effective U values above 5, I haven't yet obtained converged results. For this I'm trying to alter the mixing parameters in order to see if convergence can be achieved.