BN crystal has a zinc sulfide structure, and is a case in which a multiple scattering expansion does not converge near the Fermi level. Using the full multiple scattering approach leads to good agreement with experiment.
TITLE BN cubic zinc sulfide structure
CONTROL 1 1 1 1 1 1
PRINT 5 0 0 0 0 0
SCF 3.1
HOLE 1 1.0 1=k edge, s0^2=1.0
EXCHANGE 0 0 1.0
LDOS -40 10 0.5
FMS 5.1
RPATH 1.0
XANES 4.0
INTERSTITIAL 0 1.54
POTENTIALS
* ipot z label lmax1 lmax2
0 5 B 2 2
1 7 N 2 2
2 5 B 2 2
ATOMS
list generated by ATOMS program
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title BN (zincblende structure)
Space zns
a=3.615 rmax=8.0 core=B
atom
! At.type x y z tag
B 0.0 0.0 0.0
N 0.25 0.25 0.25
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