[Pw_forum] ultrasoft pseudopotential for Mn

[Paolo Giannozzi]

On Jun 26, 2007, at 16:41 , Jess Kondor wrote:

> There are indeed no original parameters for Mn in uspp-7.3.6 package
> (I made a typo in my e-mail). I see PBE pseudo on pwscf web page
> generated by you - do you have those parameters?

http://www.fisica.uniud.it/~giannozz/public/mn.tar.gz . There is also
a LDA PP that should have been generated with the same data by
changing the XC functional. No warranty. Several people reported
crappy results from Mn + LDA (for instance, badly underestimated
lattice parameters in materials like MnAs)

Paolo
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Paolo Giannozzi, Democritos and University of Udine, Italy