[Pw_forum] molecular dynamics
Mansoureh Pashangpour
mansourehp at gmail.com
Mon Jul 7 05:36:23 CEST 2008
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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