[Pw_forum] [Fwd: help]

[Silviu Zilberman]

If you just want to reach some final temperature, it's should be enough 
to specify the temperature and the Nose thermostat in the input file. If 
you wish to do gradual ramping of the temperature (say for thermodynamic 
integration), I think that the only way in PW is to specify intermediate 
temperatures, equilibrate at these temperatures and raise to the next 
temperature manually.

In the CP code you can easily do automatic temperature ramping using the 
auto pilot functionality. Read the documentation in README.AUTOPILOT.

Silviu.

David Prendergast wrote:

>
>
> -------- Original Message --------
> Subject:     help
> Date:     Tue, 11 Apr 2006 00:59:38 +0530 (IST)
> From:     Heydar Ali Shafiei Gol <shafiei at physics.unipune.ernet.in>
> To:     davegp at civet.berkeley.edu
>
>
>
> Dear Sir
>
> Iam Ph.D student in pune university ,India .I work with PWSCF code and
> want to use of MD (for the ground  of state  clusters) .Now, after
> several months that I want to start the most important my job ,I have a
> problem  ,  what are options  for :
> a-Inital temperature
> b-final  temperature
> c-increasing temperature between  a and b
>
> Since ,there are not anybody in here that work with it ,please help me .
> I would appreciate  receiving  any information you about it .
>
>
> Thank you so much for your time
>
> shafiei
>
>
>
>