[QE-users] Dipole moment of the CO2 molecule

[ENDALE ABEBE]

Dear Experts, users and all

I found the dipoles of CO2 calculated by Quantum ESPRESSO as :

Computed dipole along edir(3) :
Elec. dipole 0.3112 Ry au, 0.7909 Debye
Ion. dipole 0.8137 Ry au, 2.0683 Debye
Dipole 41.9812 Ry au, 106.7055 Debye
Dipole field 0.5025 Ry au,

I assumed the third value is the sum of the electronic and ionic
contributions.
The input and output files are attached herewith.
Since CO2 is non-polar molecule (with polar bonds), shouldn't the total
dipole moment be zero?

-- 
Endale Abebe
Program coordinator and Lecturer
Faculty of Materials Science and Engineering
Jimma Institute of Technology
Jimma University
P.O.Box 378, Jimma, Ethiopia
Mobile: +251921381598
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20200526/df7c6949/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: CO2_nscf.out
Type: application/octet-stream
Size: 28952 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20200526/df7c6949/attachment.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: CO2_nscf.in
Type: application/octet-stream
Size: 1045 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20200526/df7c6949/attachment-0001.obj>