Initial layer position for 2D Coulomb truncation
Posted: Mon Mar 07, 2022 6:32 pm
Ciao,
I am running the truncated Coulomb potential for 2D materials. If I change the initial position of the layer in QE, e.g. moving a graphene layer from z=0 to z=0.5 (in direct coordinate), the GW corrections have a difference about 5-15 meV. Is this something that I should worry about? Or I should just keep the atomic positions in z=0, as demonstrated in the tutorial on monolayer BN? Thank you in advance!
Best regards,
Bo
I am running the truncated Coulomb potential for 2D materials. If I change the initial position of the layer in QE, e.g. moving a graphene layer from z=0 to z=0.5 (in direct coordinate), the GW corrections have a difference about 5-15 meV. Is this something that I should worry about? Or I should just keep the atomic positions in z=0, as demonstrated in the tutorial on monolayer BN? Thank you in advance!
Best regards,
Bo