to using LDA.
This is just by luck that LDA is not bad for graphite.
F. Tran
From: Wien on behalf of delamora
Sent: Tuesday, November 12, 2019 5:28 PM
To: wien@zeus.theochem.tuwien.ac.at
Subject: [Wien] Interplane distance optimization for graphite
Dear
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 th
2 matches
Mail list logo
