[CPMD-list] Cs_qi_LDA

[Axel Kohlmeyer]

On Tue, 3 May 2005, Younes Ansari wrote:

YA> Dear Dr.kohlmeyer and CPMD list:

YA>   First I want to thank you for helping me calculate pair corr
YA> .. function
YA>   I have used the GEODECKER file to use Cs_q1_LDA and got NAN in my 
YA>  output files. So I send you the files to see if there is a problem
YA> with it. 


please enlighten us and tell us _where_ you got the NaNs and 
what kind of calculation you were trying to run (and possibly
on what hardware).

regards,
	axel.

-- 

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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.