[CPMD-list] artificial atoms

[Axel Kohlmeyer]

On Fri, 11 Feb 2005, Dai Ling wrote:

DL> Dear Sirs:

dear scott,

DL> Is it possible to create artificial atoms in CPMD? For example, I want
DL> to cut a B-terminated surface from cubic BN bulk, the bottom layer is
DL> N-terminated which will be saturated with hydrogen atoms (H). As BN
DL> surface is polar surface, so I hope the H atoms for situration have 3/4
DL> electrons and the mass is 20. Could you please kindly advise us how to
DL> implement it?

changing the mass is easily done via the ISOTOPE keyword.

to get the 3/4 electrons, you'd have to create a proper
pseudopotential with the corresponding core charge (as
this is where CPMD takes the number of electrons from)
_and_ either wait for the release of CPMD v3.9.2 or
get back to me for a patch to CPMD to add support 
for pseudopotentials with fractional core charges
(with the currently available versions, core charges
are rounded). AFAICT, the total number of electrons
has to be integer.

regards,
	axel.

DL>  
DL> Thanks!
DL>  
DL> Scott
DL> _______________________________________________
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DL> CPMD-list at cpmd.org
DL> http://cpmd.org/mailman/listinfo/cpmd-list
DL> 
DL> 

-- 

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