[Pw_forum] molecular dynamics

[Mansoureh Pashangpour]

Dear all
I performed CP molecular dynamics for a system that is metal with LDA and
insulator with LDA+U.It contains Fe ions so I must use LDA+U for it .Now I
want to obtain external pressure affect on it.These are my plan to BO MD:
(dt=6)
1.electron minimization
 &electrons
   emass = 200.d0,
   emass_cutoff = 3.0d0,
   orthogonalization = 'ortho',
   electron_dynamics = 'damp',
 /
 &ions
 ion_dynamics = 'none',
/
 &cell
   cell_dynamics = 'none',
   press = 0.0d0,
-----------------------------------------
 &electrons
   emass = 200.d0,
   emass_cutoff = 3.0d0,
   orthogonalization = 'ortho',
   electron_dynamics = 'damp',
 /
 &ions
 ion_dynamics = 'none',
/
 &cell
   cell_dynamics = 'none',
   press = 0.0d0,
-----------------------------------------
2.randomization
 &electrons
   emass = 200.d0,
  ortho_max=40
   emass_cutoff = 3.0d0,
   orthogonalization = 'ortho',
electron_dynamics = 'sd',
/
 &ions
 ion_dynamics = 'none',
  tranp(2) = .TRUE.
  amprp(2) = 0.05
/
 &cell
   cell_dynamics = 'none',
   press = 0.0d0,
------------------------------------------
3. dynamics
 &electrons
   emass = 200.d0,
   emass_cutoff = 3.0d0,
   orthogonalization = 'ortho',
electron_dynamics = 'cg',
electron_temperature = 'nose',
ekincw=0.0001,
fnosee=0.5,
/
 &ions
ion_dynamics = 'verlet',
  ion_temperature = 'nose',
  tempw = 300.0,
  fnosep = 70
/
 &cell
   cell_dynamics = 'pr',
   press = 0.0d0,

Is this way correct ?
I look forward to hearing from you?
Thanks
Mansoureh
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