[CPMD-list] Ag PP

[Axel Kohlmeyer]

On Fri, 21 May 2004, alex.msilva wrote:

AM> Hi,

hello alexander,

AM> 
AM>    I´m trying to obtain some results for a 
AM> little Ag cluster, so I must to generate a PP 
AM> for this atom, using the Gianozzi´s code. After 
AM> that, I have done some tests to validate this 
AM> PP. I found that a simple optimization 
AM> wavefunction calculation were evaluated after a 
AM> slow convergence of more than 100 steps. Is this 
AM> wrong? What can I do to improve this PP?

i have noticed, that systems containing transition
metal atoms frequently have convergence issues,
especially for larger systems.

you may want to try PCG MINIMZE instead of the
default ODIIS minimizer. also sometimes the 
convergence improves with increasing the cutoff
a bit.

as for the quality of your pseudopotential,
there are two Ag pseudos (one with 1 valence electron
and one with 11 valence electrons) in the 
goedecker-hartwigsen pseudopotential library for LDA.
if your pseudo is using LDA, or you recreate it
for LDA, you could compare your results.

hope this helps,
	axel.

AM> 
AM> 
AM> Alexander.
AM>  
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-- 


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Dr. Axel Kohlmeyer                        e-mail: axel.kohlmeyer at rub.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/
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