The ABINIT Users Mailing List ( CLOSED )

["Yves Ferro" <yves.ferro@up.univ-mrs.fr>]

Dear all users,

 

I am calculating the electron density near the Fermi level of large unit cell of graphite using the prtsm option. Because of the large unit cell (6*6 to 12*12 supercells), I use a limited number of kpoints : 2*2 in the case of the 6*6 unit cell, 1 kpt for the 12*12 one.

Does somebody could tell me a bit more about the stm option ?

- How the summation over the states between E and Ef is performed ?

- Does the program interpolate between the k-points ?

- Could I use the STM density calculated at the gamma point in the case of the 12*12 supercell ?

- What minimum number of Kpoints should I take to compute the DOS for these systems. Does it possible with only 2 or 3 ?

 

Thanks a lot,

 

________________________________

Yves Ferro
Université de Provence
13397 Marseille Cedex 20

France

yves.ferro@up.univ-mrs.fr

Attachment: s12_stm.zip
Description: Binary data