[Pw_forum] Access to 2nd order derivatives

Marcel Mohr marcel at physik.tu-berlin.de
Wed Mar 14 22:00:31 CET 2007

Dear all,

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 
infinetively small displacement from the ground state).
This is what must be done in ph.x but for the phonon modes, or 

Thanks in advance

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