[Pw_forum] Volumetric data units in CUBE file format

[Kayahan Saritas]

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: kayahan at mit.edu <mailto:kayahan at mit.edu>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20141110/9ba15045/attachment.html>