Hi Tram,
Please have a look at the User's Guide first:
http://www.quantum-espresso.org/user_guide/node50.html#SECTION0001110240
Best wishes,
Changru
> Hi Everyone,
> I'm trying to run the total energy calculation for a simple cubic of
> carbon, in which i'm using the lattice co
for isolated atom, you need to perform spin-polarized DFT, and also
you need to fix occupation number by using Hund's rule(use occupations
card).
--
Duy Le
PhD Student
Department of Physics
University of Central Florida.
"Men don't need hand to do th
Hi Everyone,
I'm trying to run the total energy calculation for a simple cubic of
carbon, in which i'm using the lattice constant of 40 Bohrs (a.u) and the E
cut off of 30 Ryd. this should be a very simple calculation. when I used
K-points of 10x10x10, the calculation worked fine. However, I
