[Octopus-devel] pseudopotential core corrections

David Strubbe dstrubbe at berkeley.edu
Wed Feb 4 00:48:34 WET 2009


Can Octopus handle partial core corrections (i.e. the "pcec" flag in
the PSF format) in a pseudopotential?  I can't find any reference to
it in the wiki or the code.  I am having trouble with SCF convergence
in the ground state for a calculation of MgO, and the pseudo for Mg
had this flag, and I wonder if this was related.

David


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