Use of Covariant DipApproach triggers a warning
Posted: Thu Oct 01, 2020 3:30 pm
Dear developers,
I am using Yambo to calculate GW eigenvalues of a crystalline porous material The unit cell of the system is quite large with lattice parameter of 18.5 Ang. The cell contains a lot of vacuum (pore) in the middle. I have used the Coulomb cut-off for better integration since I am using only Gamma point for DFT calculation. As suggested in FAQs, I used Covariant DipApproach since I am trying to correct a GauPBE DFT ground state. In the log file and in report file, Yambo issues a warning:
"Covariant Dipoles not in 3d. Assuming non periodic system."
What does the warning mean and how can it be avoided?
Note that the system that I am working on is a periodic one.
Thanks and regards,
Aseem
I am using Yambo to calculate GW eigenvalues of a crystalline porous material The unit cell of the system is quite large with lattice parameter of 18.5 Ang. The cell contains a lot of vacuum (pore) in the middle. I have used the Coulomb cut-off for better integration since I am using only Gamma point for DFT calculation. As suggested in FAQs, I used Covariant DipApproach since I am trying to correct a GauPBE DFT ground state. In the log file and in report file, Yambo issues a warning:
"Covariant Dipoles not in 3d. Assuming non periodic system."
What does the warning mean and how can it be avoided?
Note that the system that I am working on is a periodic one.
Thanks and regards,
Aseem