[CPMD-list] NOSE ELECTRONS

[Jan-Willem Handgraaf]

Dear Dr. David M. Sherman

In your simulation of, I assume, a liquid there is no need to thermostat the 
electrons. You only need to bring your system with a wavefunction 
optimization to the Born-Oppenheimer surface and then to perform the MD run 
where you thermostat the ions to the desired temperature.

Actually, the fluctuations in the fictitious energy of the electrons are there 
for a reason and are part of the Car-Parrinello scheme.

Sincerely,

Jan-Willem Handgraaf


-- 
Jan-Willem Handgraaf
Department of Chemical Engineering
University of Amsterdam
Nieuwe Achtergracht 166
1018 WV Amsterdam
The Netherlands

Room: C6.18
Tel: +31-20-5256492
Fax: +31-20-5255604
Email: jwh at science.uva.nl