Dear Gana, Nose thermostat is not implemented in the pwscf code whereas it is in both the CP codes of the espresso package. PWscf implements a simple velocity rescaling (it is coded in the routine PW/dynamics.f90, where you can find also some instructions on how to use it) whose control variables are described in the Doc/INPUT_PW file.
If you absolutely need the nose-hoover thermostat and if you have a routine that implements it (as those typically used in classical MD codes), I'll try to include it in the pwscf. Best, carlo Gana Natarajan wrote: > 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 > > > > > > > > > > > > > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum >
