Relaxation of metals: what to do with entropy term?
Posted: Fri Jul 14, 2006 4:00 am
Hi,
I have a metalic Carbon Nanotube with 32 atoms in the unit cell.
The handbook states that I should use ISMEAR=1 with a high value of
SIGMA, but such that the entropy per atom is less than 1 meV per atom.
When I do this for my Carbon Nanotube with a certain SIGMA, I get
typically this in the OUTCAR file:
Which is about 8.058 meV, right?
Should I aim for this number to be less than 1 meV?
Or should 0.00805847 / 32 = 0.25 meV/atom be less than 1 meV?
I guess the last case applies, but I want to be sure.
Can somebody confirm or correct this?
Thanks,
Rob.
I have a metalic Carbon Nanotube with 32 atoms in the unit cell.
The handbook states that I should use ISMEAR=1 with a high value of
SIGMA, but such that the entropy per atom is less than 1 meV per atom.
When I do this for my Carbon Nanotube with a certain SIGMA, I get
typically this in the OUTCAR file:
Code: Select all
entropy T*S EENTRO = 0.00805847Should I aim for this number to be less than 1 meV?
Or should 0.00805847 / 32 = 0.25 meV/atom be less than 1 meV?
I guess the last case applies, but I want to be sure.
Can somebody confirm or correct this?
Thanks,
Rob.