[Wien] REG: c/a Optimization

[Fecher, Gerhard]

This is probably not given in any outputfile,
If you use 5 points for the E v/s c/a plotthe output in the w2web plot c/a window should be something like
(note works only for 5 points, but you may reduce to 5 by deleting or renaming the scf files where the points arer too
far away from the minimum, if you calculated for more points)

Fit of:  E = a1 + a2*x + a3*x^2 + a4*x^3 + a5*x^4
a1              = -53886.3       
a2              = -0.000104654   
a3              = 2.13829e-05    
a4              = -1.27083e-06   
a5              = 1.45221e-05