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

Dear all users,

 

I reveied no answer to my first mail, so I try again ...

 

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

I have the following questions :

- Could I use the STM density calculated at the gamma point in the case of the 12*12*1 supercell ?

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

- How is performed the summation over the states between E and Ef, does the program interpolates between the k-points ?

 

Thanks a lot,

 

________________________________

Yves Ferro
Université de Provence
13397 Marseille Cedex 20

France

yves.ferro@up.univ-mrs.fr

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