[Pw_forum] PAW dataset for Mn, NC PPs for GIPAW for Mn and Li

Gregor Mali gregor.mali at ki.si
Thu Jun 4 08:38:03 CEST 2009


Dear PWscf users,

I am studying hyperfine interaction of lithium nuclei in some lithium
manganese silicates. 
I hope that an insight into the interaction could be obtained by
calculating spin-polarization at Li position (or in a small sphere
around Li), or by using the GIPAW module. In the former case
(spin-polarization) I would like to use the PAW approach, since, as far
as I understand, it improves the accuracy on the core.

I kindly ask, whether someone is willing to share a PAW dataset for Mn,
or an input file for generation of such a dataset, as well as
norm-conserving pseudopotentials for Li and Mn, convenient for use with
GIPAW.

Thank you very much in advance.


Gregor Mali
National Institute of Chemistry
Ljubljana, Slovenia



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