I calculated the matrix element for two equivalent k points for Al-exp[iq.r] example. However, the results are different. I think they should be same. Am I missing something trivial?
Here are the points I used:
q = 0.5 0.5 0.0
k = 0.5 0.5 0.0
In cartesian coordinates: 0.8377580410 0.000000000 0.000000000
Another set of q and k that will be equivalent to the last one is:
q = 0.5 0.0 0.5
k = 0.5 0.0 0.5
In cartesian coordinates: 0.000000000 0.8377580410 0.000000000
(I used reducek = .false. The kpoint numbers are 37 and 261)
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Dear all,
I calculated the matrix element for two equivalent k points for Al-exp[iq.r] example. However, the results are different. I think they should be same. Am I missing something trivial?
Here are the points I used:
q = 0.5 0.5 0.0
k = 0.5 0.5 0.0
In cartesian coordinates: 0.8377580410 0.000000000 0.000000000
Another set of q and k that will be equivalent to the last one is:
q = 0.5 0.0 0.5
k = 0.5 0.0 0.5
In cartesian coordinates: 0.000000000 0.8377580410 0.000000000
(I used reducek = .false. The kpoint numbers are 37 and 261)