Source & Example Downloads

The extension of the NRL-TB code to include f-orbitals is described in the paper listed below. Note that the number of "NRLTB coefficients" that generate the TB parameters is now 181 for a non-orthogonal Hamiltonian compared to 97 we have in the spd code. Note that in the examples given only orthogonal parameters are used with the non-orthogonal ones frozen to zero.

Also note that in the parameter file SKBEST the ordering of the exponents "g" is different between the fitting and static codes. That is in the "fitting" code the "g" are at the end of the file (142-181) but in the static code are inserted after the parameters "fbar". A program to do the conversion of the parameters is given in the Source directory of the fitting code by the the name "parswap181.f". To run copy SKBEST to "order.in". The output "order.out" gives the reordered parameters to use in the "static" code.

The program "convert1.f " uses the NRL-TB coefficients to write out the actual SK parameters.

"Extension of the NRL Tight-Binding Method to Include f Orbitals and Applications in Th, Ac, La and Yb", J. Durgavich, S. Sayed, and D.A. Papaconstantopoulos, Journal of Computational Materials Science, 112, 395 (2016).