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I want to know whether vasp can calculate the frequency intensity in vasp? because I am going to plot the IR spectrum similar to the experiment, but I dont know how to get the intensity of every frequency. If you have such experience , can you tell me the answer? thanks very much.

anyone?

So far I know it can not do. But there are variables assigned for doing that task in the code.

hi, bandy, thank you. you mean that I should add something in the source code?

Hi

Numerically there are two methods to calculate IR intensities:

1. from first derivatives of forces wrt electric field
2. from first derivatives of dipole moment wrt positions of ions

May be somebody can give us a complete algo.