[CPMD-list] Cesium LDA????

[Axel Kohlmeyer]

On Wed, 15 Jun 2005, Younes Ansari wrote:

YA> Dear cpmd list:

YA>    Would you please send me the Cs_LDA pseudopotential file for the
YA> PP_LIB_NEW directory I don't know how to make it by geodecker.
YA>   I have just copy it from the geodecker file to the PP_LIB_NEW
YA> directory and used it but I think there is a problem with it and I get
YA> a peak in 0.7 (A) in the g(r) output but for other elements it works
YA> correctly.

dear younes ansari,

there _are_ two caesium LDA pseudopotentials in the Goedecker library:

library/pade/Cs-q1
library/pade/Cs-q9

the first is probably the same potential that you mentioned in your
previous post. the second is a semi-core pseudopotential.

i'd recommend that you carefully check your code to calculate the g(r),
whether it handles periodic boundary conditions correctly.

regards,
	axel kohlmeyer.

YA> 
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-- 

=======================================================================
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/
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If you make something idiot-proof, the universe creates a better idiot.