The ABINIT Users Mailing List ( CLOSED )

["Ke" <Ke@fukui.kyoto-u.ac.jp>]

Dear Dr. Li,

>>And one more question: Is it important or necessary to optimize the
lattice parameters 
>>before the calculation of band structures? I use the following lines, 

It depends, if your primitive cell is very big, e.g., it contains
200-500 atoms, then 
you may have to use the experimental value for lattice constant. In this
case, you can
just optimize the coordinates of atom.

For a small or medium unit cell, you had better optimize both lattice
parameters and
coordinates. You may make a test that what is difference between the two
cases (with and 
without optimization). 


>> COMMENT

It may be useful if you spend some time reading the abinit manual 
(maybe, as well as some knowledge of solid-state physics or chemistry).
I am sorry that I did not answer your question directly.

Success with your research!

Best regards, 
Ke