My Community

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

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