(i) I found that when using 2NN MEAM formulation, sometimes the values

calculated for inter-atomic potentials are NaN for large values of 'r'.

This is because the iterations involve calculating potentials for r' =

r*(a^n), n= 1, 2.... At very large values of r', all of rho01, rho11,

rho21, and rho31 become zero within the accuracy of real*8 variables. I

observed this for Silicon and Carbon, i.e. diamond cubic structures

where ratio of 2nd and 1st nearest neighbor distances is very large

(1.633). So when Gam1 or Gam2 are calculated in meam_setup_done.f, we

get something like Gam1 = 0.0/0.0 or NaN. This could be fixed by adding

something like

if(Gam1.eq.0.0.and.rho01.eq.0.0) then

Gam1 = 0.0

else

Gam1 = Gam1/(rho01*rho01)

Endif

(ii) subroutine get_Zij2: for 'diamond' structures, I think Zij2 should

be 12 instead of 0 and numscr should be equal to 1 instead of 4.

Thanks

Rohit