bharat gupta bharat.85.monu at gmail.com
Tue Jan 18 05:12:27 CET 2011


That's what  I want to know how u found out that the P.E. is ok and then
what about the PE graph ?? Does it has to be some what parallel to x-axis in
case of every minimized structure as in my case its not parallel to x-axis
, rather its getting down towards the x-axis.. ... generally for a miminized
structure how it should be ?? ... I again carried out the minimzation with
emtol = 1000 and the values of PE and max force are

Steepest Descents converged to Fmax < 1000 in 826 steps

Potential Energy = -7.1715738e+05

Maximum force = 9.6300812e+02 on atom 1669

Norm of force = 2.0939770e+01


Correct me if I am wrong ... If the Fmax < Emtol , it means that the
structure is minimized ??

One more thing I want to know .. since we are changing the topol file also
while minimzation then the repitition of minimization again would lead to
any drastic changes to the topology or not .. as in my case I first did with
emtol = 2000 and then with emtol = 1000 ??

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