I have reproduced the Nesting function of bulk fcc Nb. I have three questions regarding the result produced in the 'NESTING3D.OUT' file.
1) As I gathered, the first three columns are the x, y, and z coordinates of the q-vectors. Are these in crystal coordinates or in terms of 2pi/a, a being the lattice parameter.
2) What are the units of the 4th column. If I am not mstaken, it has to do with the electronic susceptibility.
3) How to interpret the values of N(q). From my humble information, there should be a peak in the susceptibility to be able to identify the nesting vectors. Is that correct?
Regards
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1 . The first three columns are the q-vectors in Cartesian coordinates
3 . The fourth column is the value of the nesting function which is defined as:
N(q)=∑_ik δ(ε_ik - ε_F) δ(ε_ik+q - ε_F)
3 . N(q) is a simple measure of the density of states at the Fermi surface which are connected by a q-vector. Thus it gives a quick way of finding peaks in the susceptibility.
If you would like to refer to this comment somewhere else in this project, copy and paste the following link:
Dear all,
I have reproduced the Nesting function of bulk fcc Nb. I have three questions regarding the result produced in the 'NESTING3D.OUT' file.
1) As I gathered, the first three columns are the x, y, and z coordinates of the q-vectors. Are these in crystal coordinates or in terms of 2pi/a, a being the lattice parameter.
2) What are the units of the 4th column. If I am not mstaken, it has to do with the electronic susceptibility.
3) How to interpret the values of N(q). From my humble information, there should be a peak in the susceptibility to be able to identify the nesting vectors. Is that correct?
Regards
1 . The first three columns are the q-vectors in Cartesian coordinates
3 . The fourth column is the value of the nesting function which is defined as:
3 . N(q) is a simple measure of the density of states at the Fermi surface which are connected by a q-vector. Thus it gives a quick way of finding peaks in the susceptibility.
Dear J. K.
Thank you for the clarification. I will test this for some new systems I have and see how it goes.
Regards