[Pw_forum] Calculate total dipole moment (maybe stupid question!)

[Karim Elgammal]

wrote:

> Dears;
> I am trying to calculate dipole moment for a structure of water molecule
> with different orientations on top of a graphene-substrate system. I
> getting the following information in the output file of the scf
> calculation, I wonder how to get the total dipole moment from these data.
> the input data, output file for this calculation is
> ​here: https://copy.com/SPf9VYhywAwbl94N ​
> .
>
>
> ​     Adding external electric field
>
>      Computed dipole along edir(3) :
>         Elec. dipole         -1.5018 Ry au,          -3.8173 Debye
>         Ion. dipole          -1.5018 Ry au,        -3.8173 Debye
>         Dipole                0.0003 Ry au,          0.0007 Debye
>         Dipole field          0.0000 Ry au
>
>         Potential amp.       -0.0001 Ry
>         Total length         77.3628 bohr
>
>
>      Adding external electric field
>
>      Computed dipole along edir(3) :
>         Elec. dipole         -1.5018 Ry au,          -3.8173 Debye
>         Ion. dipole          -1.5018 Ry au,        -3.8173 Debye
>         Dipole                0.0003 Ry au,          0.0007 Debye
>         Dipole field          0.0000 Ry au
>
>         Potential amp.       -0.0001 Ry
>         Total length         77.3628 bohr​
>
>
>
>
>
>
>
>
> --
> Thank you and Best Regards;
> Yours;
> ​,​
> *Karim Elgammal*
>
> *​PhD student at KTH​, Sweden*
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20160126/3a3a9078/attachment.html>