[CPMD-list] Wannier Reference

[Christian Krekeler]

Hi,
thanks for the fast reply, this helps me a lot. This means that the cell 
I'm looking at changed slightly and other water molecules enter the 
shell which then cause the difference in the dipole moment and the 
deviation.
By the way, shell means, in this special case, a variable sphere arround 
the chloride. 

best regards,
Christian

Axel Kohlmeyer wrote:

>On Wed, 6 Jul 2005, Christian Krekeler wrote:
>
>CK> Hi,
>
>hi christian,
>
>CK> I've some probleme with the Wannier reference. I calculated the wannier 
>CK> center for a system of water molecules around one chloride. I changed 
>CK> the wannier reference in the input file. For the case wannier reference 
>CK> (0,0,0) and for the other one I calculated the dipole moment of water. 
>CK> The shell size around chloride is different as well as the average from 
>
>stupid question: what do you mean by shell? the average distance of the
>water molecules from the chloride? if yes, how long is the trajectory
>you are averaging over?
>
>CK> one to another. Now there is my question:
>CK> What do this command "Wannier reference" exactly? Is it only a shift of 
>CK> coordinates in the IONS+CENTERS file?
>
>yes. please have a look at the source code. whatever you provide with 
>the WANNIER REFERENCE keyword is stored in the W_REF() array and this
>is then only used in the file wannier_center.F to set a reference point
>around which you apply the periodic boundary conditions for the output
>of the coordinates (of ions and centers).
>
>best regards,
>	axel.
>
>CK> Thanks in advance..
>CK> 
>CK> Christian
>CK> 
>CK> 
>
>  
>


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Christian Krekeler
Max Planck Institute for Polymer Research
Ackermannweg 10
D-55128 Mainz, Germany

Phone: +49 6131 379 148
Fax:     +49 6131 379 340
E-mail: krekeler at mpip-mainz.mpg.de
web: www.mpip-mainz.mpg.de/theory.html
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