[Wien] Interplane distance optimization for graphite

delamora delamora at unam.mx
Tue Nov 12 17:28:38 CET 2019


Dear WIEN community,
I have a technical question;
I try to optimize the graphite unit cell and when I try to get the interplane axis, C axis, I get a different answer if I use GGA or LDA; with GGA I get a large value, but with LDA I get the correct answer.
My intuition says that between planes the electron charge density is so low that the gradient of the GGA is irrelevant, but the approximations made for GGA break down in this situation.

Saludos

Pablo
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