[Pw_forum] charge density

[Alexandra Davila]

   Dear QE users,
     I am interested on charge density difference. But first I made a test
     and calculate the number of electrons of an atom (for example #e=7).
     In order to do that I use the pp.x and obtain two files xxx.charge and
     pp.out(XCrysDens format). From each file I obtain different values 6.79
     and 7.42 respectively. If I increase the system (#electrons= 1440), the
     difference is bigger: 1397.38 and 1476.9. Why?
     I have calculated the same with other program (but also with other
     pseudopotential) and I obtain the right number. The reason could be due
     to the pseudopotential, for my QE calculations I am using GRBV
     pseudopotentials.
     Thanks,

-- 
A. Dávila
AG. Pehlke
Institut für Theoretische Physik und Astrophysik
Christian-Albrechts-Universität zu Kiel
Leibnizstr. 15
24118 Kiel