A question of Born effective charge
Posted: Thu Oct 16, 2014 3:36 pm
Dear abinit users,
I just try to calculate the phonon band structure of CaO, using the PAW psp.
There are two question make me confused:
1. why there is a problem about the Born effective charge, when we use the PAW psp?
2. why the above problem only exists at the Gamma point?
I have calculate the correct born effective charge through the finite difference method. However, how I should use the correct value to modify the phonon band structure obtianed?
Best Wishes,
Yongchao Jia
I just try to calculate the phonon band structure of CaO, using the PAW psp.
There are two question make me confused:
1. why there is a problem about the Born effective charge, when we use the PAW psp?
2. why the above problem only exists at the Gamma point?
I have calculate the correct born effective charge through the finite difference method. However, how I should use the correct value to modify the phonon band structure obtianed?
Best Wishes,
Yongchao Jia