[Pw_forum] charge density

[Axel Kohlmeyer]

On Thu, 22 May 2008, alan chen wrote:

AC> Dear PWSCF users,
AC>        I want to know how the charge density is normalized in PWSCF.

the sum over all gridpoints should give the number of electrons.
the code actually uses this property to check whether real and g-space
are consistent.

AC>        For example, I have calculated bulk STO. The integral of charge
AC> density over the unit cell is 0.162. I normalize it to the total number of
AC> electron which is 40.

how do you do the integral?

axel.

AC>        Then I calculate bulk LAO in the unit cell of the same size, same
AC> k-point sample and same energy cutoff. The integral of charge density over
AC> the unit cell is 0.19. The total number of electrons is 32 for LAO.
AC>        So how does PWSCF normalize charge density for different cases?
AC>        Thank you.
AC> 
AC> Hanghui
AC> Department of Physics,
AC> Yale University
AC> 

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Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
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