The ABINIT Users Mailing List ( CLOSED )

[Matthias Krack <krack@phys.chem.ethz.ch>]

Hello Matthieu,

> thanks for all the info. The original HGH also had spin-orbit splitting in 
> the
> pseudopotential. Is this also in the new (GGA) ones?

Yes, the new parameter sets for ABINIT provide also the k(ij) matrix 
values (like the HGH parameter sets) for the spin-orbit term as obtained 
due to the fitting to the fully relativistic all-electron reference (two 
component Dirac equation). Thus, in this respect the ABINIT parameter sets 
provide the full information from the fit, whereas the parameter sets for
CPMD and CP2K/Quickstep provide only an averaged potential.

Finally, I would also like to emphasize that the new implementation
and the new PP parameter sets require a careful testing as Xavier
already suggested.

Matthias



 
> Matthieu
> 
> -- 
> ================================================================
> Dr. Matthieu Verstraete                 mailto:mjv500@york.ac.uk
> Dept. of Physics, University of York,     tel: +44 1904 43 22 08
> Heslington, YO10 5DD York, United Kingdom fax: +44 1904 43 22 14
> 

Dr. Matthias Krack
Computational Science
Department of Chemistry and Applied Biosciences
ETH Zurich
USI-Campus, via G. Buffi 13
6900 Lugano
Switzerland

Phone: +41 (0)58 666 48 05 (direct)
       +41 (0)58 666 48 00 (secretary)
Fax:   +41 (0)58 666 48 17

Email: krack@phys.chem.ethz.ch
URL:   http://www.phys.chem.ethz.ch