Dear Dr. Giovanni Cantele
Thank you very much for this helpful information.
After modifying the input, I found that the choice of *eopreg *also affects
the result.
I found the dipole value close to zero using the attached input, but I
still don't know how to chose the value of the *eopreg. Would
An issue with your input is that you place the point where the external
saw-tooth potential
has a discontinuity in its derivative at emaxpos = 0.5 (it is in crystal units,
so because edir = 3,
it means that the potential depends on z and the discontinuity is at (0,0,a/2)).
However, the CO2
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
