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
CO2_nscf.out
Description: Binary data
CO2_nscf.in
Description: Binary data
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