[Q-e-developers] Integral of total potentail and charge density

[Paolo Giannozzi]

On Sat, Jun 6, 2015 at 4:40 PM, Jiqiang Li <jqli14 at fudan.edu.cn> wrote:


> a) I am wondering whether the integral can be simply handled as \sum_i
> {V(i) * rho(i)} * volume / N, where volume of unit cell and N the size of
> array for V and rho. If no, any other formula?
>

yes: all integrals in QE are computed that way, on the Discrete Fourier
Transform grid

b) Is the integral above equal to the sum of 'hartree contribution"
and "xc contribution"
>  in the stdout file?
>

no: "xc contribution" =  variable etxc =  \int \epsilon_{xc}(r) * rho(r)
d^3r
while \int V_{xc}(r) * rho(r) d^3r is contained in variable vtxc (not
printed in output).

Paolo

Or where can I find some information in the stdout file as benchmark data?
>
>      Any consideration will be gratefully appreciated.
>
>
> Best regards!
>
> Jiqiang Li
> Fudan University, China
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-- 
Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
hone +39-0432-558216, fax +39-0432-558222
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