[CPMD-list] Where to find more examples?

[Axel Kohlmeyer]

On Wed, 17 Mar 2004, Weiqiao Deng wrote:

WD> Dear list,
WD> 
WD> I am a beginner to use CPMD and hope to find more examples to repeat and
WD> learn CPMD simulation.
WD> 
WD> Here is the special example I am interested at repeating. Anyone has that
WD> input file of that example? Thanks in advance.
WD>  
WD> Tuckerman ME, Marx D, Parrinello M
WD> The nature and transport mechanism of hydrated hydroxide ions in aqueous
WD> solution NATURE 417 (6892): 925-929 JUN 27 2002

dear weiqiao,

there is a 32-bulk water example in the cpmd-test archive,
using MT pseudopotentials, you could use that as a starting point.

i suggest you first equilibrate a suitable configuration with
a classical MD simulation (i found the SPC/E water potential 
seems to yield structures, that are very close to the 
CP-MD structures with the BLYP functional). this way you
would have a comparatively short equilibration time
for the CP-MD run (compared to, e.g. removing a hydrogen
atom from a bulk water system). 

btw: don't forget to set the charge or you 
will get very surprising results. <g>

good luck,
	axel.

WD> 
WD> Weiqiao
WD> 
WD> _______________________________________________
WD> CPMD-list mailing list
WD> CPMD-list at cpmd.org
WD> http://www.cpmd.org/mailman/listinfo/cpmd-list
WD> 
WD> 

-- 


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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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