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* >
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