[CPMD-list] warring! No wavefunction velocities

[Axel Kohlmeyer]

On Mon, 15 Dec 2003 19:24:31 -0500  "WANG, YIXUAN " wrote:

> Dear Colleagues,
> 
>   I found a warning in my MD job when I start a MD run after wave function op
timization
>  with restart wavefuction.
> 
>    RV30| WARNING! NO WAVEFUNCTION VELOCITIES
> 
>   Even I include velocities in the restart line, the warning still appear.
>   Does somebody know how to include wavefunction velocities and its influence
?
>   Thanks.

hello yixuan,

this warning is (usually) harmless. with the wavefunction optimiztion you
don't generate velocities, so they cannot be in the restart. you also don't
really need to generate them. when you start the MD from that restart the
wavefunction velocities will be set to zero (which is ok). during the run of
your md (if it is a car-parrinello md) kinetic energy from the ionic degres
of freedom will be transferred to the electronic degress of freedom (column
EKINC).

if you continue an MD run from an MD restart, this warning will not appear.
(if it does, _then_ you have a problem).


hope this helps,
	axel kohlmeyer.
> 
>   Yixuan
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--

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