[Pw_forum] molecular dynamics with pressure

[Mansoureh Pashangpour]

Dear all
I am performing a molecular dynamics with external pressure .I used
calculation=vc-cp and I added
 &cell
cell_dynamics='pr'
press=200,

now I've got two question:
1. econt is constant during this simulation or not?
2.how can I control  the temperature of the system?how can I find  correct
fnosep?
 &electrons
   emass = 500.d0,
   emass_cutoff = 2.5d0,
   electron_dynamics = 'verlet',
   electron_velocities='zero',
 /
 &ions
 ion_dynamics = 'verlet',
 ion_velocities='zero',
 ion_temperature='nose',
tempew=300,
fnosep=9,
/
 &cell
   cell_dynamics = 'none',
   press = 200,
 /
THANKS ALOT
Mansoureh
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20080909/6f2dc659/attachment.htm