[CPMD-list] Wannier Reference

[Axel Kohlmeyer]

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> 

-- 

=======================================================================
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.