Hi
When calculated the free energy of LiCoO2,I found that when I set Kpoints as"
k-points along high symmetry lines
8 ! 8 ! 8 intersections
Line-modo
rec
0 0 0 ! gamma
0 0 0.1 ! A
0 0 0 ! gamma
0 0.57735 0 ! M
0 0 0 ! gamma
0.33333 0.57735 0 ! K
0.33333 0.57735 0 ! K
0 0 0 ! gamma
"
the free energy is -34.955779eV,
when the Kpoints set just like the following:
Automatic mesh
0
Gamma
4 4 1
0. 0. 0.
the free energy is -43.730836eV.
I do not know why the result is not same
Help me!
Thanks
hhe
about free energy
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about free energy
a k-mesh typical for band-sturcture plots most probably is NOT suitable to represent the BZ appropriately. Please have a look at some standard textbook on solid state physics)
Last edited by admin on Mon Aug 07, 2006 9:08 am, edited 1 time in total.