How is abinit calculating integrated electronic DOS ?
Posted: Sat Nov 12, 2011 10:32 am
Hi,
I am trying to figure out how is abinit calculating the integrated density of electronic states.
Here is a portion of DOS file obtained with the tetrahedron method with a step of 0.0005 Ha:
The 4th column is the results of the simple way of integrating the DOS : at a given step the new integrated
density of states is the previous one plus the the new density times the energy step. if the energy step
is small enough like the one we are using, this should be a very good approximation. However, at the end,
we can see that we are far from the value of 2 displayed by abinit.
thanks for suggestions !
I am trying to figure out how is abinit calculating the integrated density of electronic states.
Here is a portion of DOS file obtained with the tetrahedron method with a step of 0.0005 Ha:
Code: Select all
# energy(Ha) DOS integrated DOS
-1.3445 0.00161287 0 | 0.00000081
-1.344 0.00180538 0 | 0.00000171
-1.3435 0.00198086 0 | 0.0000027
-1.343 0.00213036 0 | 0.00000376
-1.3425 0.00224577 0 | 0.00000489
-1.342 502.36035661 0.10684559 | 0.25118507
-1.3415 1,947.00799737 0.60955971 | 1.22468906
-1.341 0.00233338 2 | 1.22469023
-1.3405 0.00227067 2 | 1.22469137
-1.34 0.0021659 2 | 1.22469245
-1.3395 0.00202504 2 | 1.22469346
The 4th column is the results of the simple way of integrating the DOS : at a given step the new integrated
density of states is the previous one plus the the new density times the energy step. if the energy step
is small enough like the one we are using, this should be a very good approximation. However, at the end,
we can see that we are far from the value of 2 displayed by abinit.
thanks for suggestions !