Hello everyone,
I am using SIESTA to study the piezoelectric property of bulk GaN or
nanowires,and the pseudopotential of Ga is
obtained like this:
pg Gallium (d in the core...) Ecut ~ 81Ry l=0 (maybe 1) as local
tm2
n=Ga c=ca
0.0 0.0 0.0 0.0 0.0 0.0
5 3
4 0 2.00 0.00
4 1 1.00 0.00
3 2 10.00 0.00
2.12 2.34 2.04
LDA ,non-relativistic
I have considered the semicore electrons(3d10) as the valence electrons,
the ground state valence configuration is: 4s02 4p03 3d10
The pseudopotential includes semicore state,so I explicitly describe the
basis sets in the PAO.basis block as following(DZP):
%block PAO.Basis
N 3
n=2 0 2
4.95 3.6
1.0 1.0
n=2 1 2
5.0 3.9
1.0 1.0
n=2 2 1
2.7
1.0
Ga 4
n=3 2 2
6.5 5.1
1.0 1.0
n=4 0 2
6.4 5.5
1.0 1.0
n=4 1 2
6.0 5.0
1.0 1.0
n=4 2 1
3.1
1.0
%endblock PAO.Basis
%block Ps.lmax
Ga 2
%endblock Ps.lmax
The result(band gap or lattice parameters) of the test caculation is much
larger than experiment.
I don't konw how to sets the parameters for the new soft confinement
potential,so I blank them using the defaults.Besides,the cutoff radius
rc(Bohr) of each 'zeta' is given arbitrarily.
Who can give me a example of basis sets for GaN in the PAO.basis block,?
Thanks before.
xinming
