On Mon, 13 Oct 2008, Nguyen Ngoc Ha wrote:
NNH> It's a reaction H2+H = H+H2, the reaction chosen to be test but please
note that phase_space = coarse-grained.
NNH> > Why are you fixing the middle atom? I believe in this
NNH> > example you don't
NNH> > need to fix any atom (I assume its a
Here is my input
calculation = 'smd' ,
restart_mode = 'from_scratch' ,
outdir = '/home/hthp/Desktop/TMP/' ,
pseudo_dir =
'/home/hthp/Desktop/QUANTUM/espresso-4.0.2/pseudo/' ,
prefix = 'H2+H' ,
/
On Oct 13, 2008, at 16:15 , Nguyen Ngoc Ha wrote:
> ATOMIC_POSITIONS angstrom
> first_image
> H -2.4165926530.00.01 0 0
> H 0.00.00.00 0 0
> H 0.8243343410.00.01 0 0
>
Dear PWscf users,
I like using SMD and Metadynamics to investigate free energy suface (That
implemented in PWscf code) but I see there are so few of examples for SMD.
For testing purpose only with phase_space = 'coarse-grained', I'm still failed.
Here is my input:
...
