internal error in SET_CORE_WF
Posted: 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
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