Dear PWSCF users,
I would like to write a script in order to manipulate cube files that
are output in quantum espresso. However, although I find general
information about how cube files are
ordered,(http://paulbourke.net/dataformats/cube/), but there is not much
information about the unit of electron charges on each grid point for
volumetric density. Normally, when I sum all the charge density values
on grid points in a loop, multiply with volume and divide by number of
grid points I should have the total number of electrons in the system,
but it is not working out for me. I would be happy if someone provide
some information or documentation which tells how to correctly integrate
over volumetric density in cube files to find total number of electrons.
Thanks,
Kayahan
Saritas Kayahan
PhD Student
MIT
Grossman Group
Office: 13-4069
Office: +1-617-258-8741
Email: [email protected] <mailto:[email protected]>
_______________________________________________
Pw_forum mailing list
[email protected]
http://pwscf.org/mailman/listinfo/pw_forum
