Dipole moment calculation during MD: supported or not?

[5-903]

Hello everybody,

Being a rather new VASP user (v. 5.2), I wonder if I can calculate the dipole moment of the system (i.e., of the unit cell of a periodic crystalline solid) at each step of an MD run. The motivation for doing this is obvious ? FFT of the dipole moment trajectory yields an infrared spectrum.

To my surprise I could not extract much information about this rather standard and widely used protocol, not even on this forum. I?ve found info on the IDIPOL tag, but as this keyword is presented in a radically different context, I am puzzled ? does IDIPOL=4 eventually produce a dipole trajectory, or is it intended for entirely different purpose?

I?d appreciate any hint or suggestion regarding this. My system is a crystalline organic solid (insulator) and the net charge of the cell is zero.

Many thanks for your help.

[support_vasp]

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