[Pw_forum] Ultrasoft pseudopotential for lanthanide

Paolo Giannozzi giannozz at nest.sns.it
Tue Feb 12 19:18:51 CET 2008

shruba at gmail.com wrote:

>        I was looking for vanderbilt ultrasoft pseudopotential lanthanide 
> elements, I have checked pwscf, dacapo and vanderbilt ultrasoft library 
> 'http://www.physics.rutgers.edu/~dhv/uspp/" but I could not found any 
> lanthanides except La, If you know any other source/ websites where I 
> can find lanthanides ultrasoft pseudopotentials please let me know.

the fact that nobody provides USPP for lanthanides seems to be a little
suspect, don't you think? in addition to technical difficulties in the
generation, there are serious problems of DFT shortcomings. Did you
read the message just before yours?

I am not saying that it is impossible to make serious calculations
in f-electron systems, but whoever wants to do them should either
be an expert or be ready to become one. Such calculations are not
yet of the "plug and play" kind. If any, they rather belong to the
"plug and pray" category

Paolo Giannozzi, Democritos and University of Udine, Italy

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