[CPMD-list] LDA potential

[Axel Kohlmeyer]

On Tue, 5 Apr 2005, Galina K. wrote:

GK> Dear all!

dear galina,

GK> Can someone recommend a LDA pseudopotential for Ni,
GK> different from Ni_MH?

i am not aware of a Ni_MH potential file, in any of the 'standard'
cpmd pseudopotential libraries, where did you get it?
and what kind of problem(s) do you have (if any)?

to recommend a different one, it would be useful to know
what kind of calculation of what kind of system you want 
to do, i.e. whether you need a semi-core potential or not.
Ni is 'tricky' anyways.

if you don't find what you need at cpmd.org, you may want
to check out the information page on juerg hutters homepage:

http://www.pci.unizh.ch/gruppe.hutter/e/information/

which has additional, recently updated pseudopotential libraries.

regards,
	axel.

GK> Thanx!
GK> Galina
GK> 
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GK> 

-- 

=======================================================================
Dr. Axel Kohlmeyer   e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
D-44780 Bochum  http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.