The ab initio total energy calculation was performed for an ideal Prussian blue lattice, that is, AM[Fe[(CN).sub.6]] (A = Li, Na, K, Rb, and Cs; M = Co, Ni, Mn, and Cd), using the program package WIEN2k  for the full potential linear augmented wave (FLAPW
We use first-principles full-potential linearized augmented plane wave(FLAPW
) method based on the generalized gradient approximation (GGA)  for the exchange-correlation potential within the framework of density-functional theory  to perform the computations.
Chandran, Determination of elastic constants of titanium diboride ([TiB.sub.2]) from first principles using FLAPW
implementation of the density-functional theory, Computational Mater.