Dear Kayahan, May I ask you two questions? 1. Which unit did you use for the volum? 2. Did you pay attention that sometimes the value of rho has a sign in front of it? If you are expecting any normalization rule, you should take its absolute value.
=================== Dr. Xiaochuan Ge (Giovanni) Center for Functional Nanomaterials Brookhaven national laboratory =================== On 10 November 2014 16:55, Kayahan Saritas <[email protected]> wrote: > 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] > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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