[Pw_forum] Ionic temperature control

Gana Natarajan gn203 at hermes.cam.ac.uk
Thu Nov 25 10:49:47 CET 2004


Dear Authors,

Could you please clarify whether the Nose thermostat and velocity 
rescaling features in PWSCF 2.1 are working or let me know if it will be
possible to get them to work.
I need these to create a glass using the melt and quench MD method, but I
don't wish to use the Car-Parrinello dynamics found in CP or FPMD.

Thanks,

Gana

^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
Gana Natarajan
Ph. D Student
Amorphous Materials Group 
Department of Chemistry
Lensfield Road
Cambridge CB2 1EW
United Kingdom
Tel: +44 -(01223) 336 532
Fax: +44- (01223) 336 362


















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