[Pw_forum] BO molecular dynamics
Mansoureh Pashangpour
mansourehp at gmail.com
Tue Jul 15 07:03:24 CEST 2008
Deal PWscf users
I want to do minimization for Born-Oppenhiemer molecular dynamics.
which of these way is correct?
dt =6.0d0,
.
.
.
&electrons
emass = 500.d0,
emass_cutoff = 2.25d0,
orthogonalization = 'ortho',
electron_dynamics = 'damp',
/
&ions
ion_dynamics = 'none',
/
---------------------------------
dt =20.0d0,
.
.
.
&electrons
emass = 500.d0,
emass_cutoff = 2.25d0,
orthogonalization = 'ortho',
electron_dynamics = 'cg',
/
&ions
ion_dynamics = 'none',
/
----------------------------------
I look forward to hearing from you.
Thanks
Mansoureh
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