[CPMD-list] question about charge and cell dimension

[Axel Kohlmeyer]

On Mon, 2 May 2005, sanjeev narooka wrote:

SN> hi All cpmd user,
SN> 

hi sanjeev,

SN> i have some questions
SN> 
SN> in cpmd input should we define the charge on each and
SN> every atoms as it was in system specification part of
SN> moldy reference input(see Axel web page)

no you don't _need_ to define those. they are only used to
improve the initial guess of the wavefunction from a 
set of atomic slater orbitals. that is all.

SN> and one more, when we define cell dimension in
SN> cpmd-input file something like as
SN> 
SN> CELL
SN>   8.00 1.0 1.0  0.0  0.0  0.0
SN> 
SN> then its output shows the cell dimension which is same
SN> as
SN> 
SN> CELL DIMENSION:  15.1178  1.0000  1.0000  0.0000 
SN> 0.0000  0.0000

cpmd uses internally only atomic units.
8.0/15.1178 = 0.5291775... = 1 bohr in angstrom.

regards,
	axel.

SN> why it does not show the same cell dimension as it was
SN> defined in input file
SN> 
SN> 
SN> thanks
SN> sanjeev
SN> 
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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/
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.