ABINIT Discussion Forums

Dear all,

Recently, I would like to calculate the change of bulk materials under an finite electric field, such as band structure, linear optic and so on. Is it possible in ABINIT? And how to organize the calculation? Just add the berryopt 4 and efield in the GS step?

Thanks a lot!

On the abinit tutorial pages, see "ABINIT, lesson on polarization and finite electric field".

jzwanzig wrote:On the abinit tutorial pages, see "ABINIT, lesson on polarization and finite electric field".

Dear Sir,

I have try the band structure calculation, but the result is very similar with the zero-field calculation even if I set a huge field. And the part of "in" files is as follows:

#Dataset1 : SC run with kpoints in the IBZ
ngkpt11 4 4 4
nshiftk11 1
shiftk11 0.0 0.0 0.5
kptopt11 1
prtden11 1
getden11 0
getwfk11 0
toldff11 5.0d-6
nband11 8
berryopt11 4
efield11 0.000 0.000 0.001

#Dataset 3 : the band structure
iscf3 -2
getden3 -1
# getwfk3 -1
kptopt3 -7
ndivk3 10 10 10 10 10 10 10
kptbounds3 0 0 0 #G
1/2 0 0 #M
1/3 1/3 0 #K
0 0 0 #G
0 0 1/2 #A
1/2 0 1/2 #L
1/3 1/3 1/2 #H
0 0 1/2 #A
tolwfr3 1.0d-22
enunit3 1 # Will output the eigenenergies in eV