How to get the electron momentum density ?

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math123

How to get the electron momentum density ?

#1 Post by math123 » Tue Apr 01, 2008 8:19 pm

Dear all,

We would like to calculate the electron momentum density (rho(p)), i.e; the FT of the electron density rho(r).
The latter can be obtained by using the wavefuntions resulting from PAW calculations.

Here are my questions:

1- how to extract the relevant and pratical information related to the wavefunction which is needed for this purpose ?

2- Is the wavecar the right file to look for ? If yes:

3- How to convert the binary wavecar to ascii format ?

Thank you in advance.

math
Last edited by math123 on Tue Apr 01, 2008 8:19 pm, edited 1 time in total.

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