[Pw_forum] Access to 2nd order derivatives
giannozz at nest.sns.it
Mon Mar 19 11:38:48 CET 2007
On Mar 14, 2007, at 22:00 , Marcel Mohr wrote:
> I wonder if it is possible to obtain the 2nd derivative of the
> total energy
> for a user defined set of atomic coordinates (not a real but
> small displacement from the ground state).
in principle, it is, and once upon a time it was possible.
Now there is the 'single mode calculation' (example 02),
in which you can choose a specific displacement pattern,
but only among those automatically computed by the code.
Paolo Giannozzi, Democritos and University of Udine, Italy
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