[Wien] [Wien2k Users] Polynomial Fit for c/a optimization

[Ghosh SUDDHASATTWA]

Dear Wien2k Users, 

I was trying to make all the energy value vs c/a % change bold in the figure
generated when I found it was not possible. Can anybody tell me as to how we
can modify the energy plot similar to what we do in DOS plots. 

 

The fitted values are given as below 

a1 1.000

a2 -0.293 1.000

a3 -0.749 0.255 1.000

a4 0.532 -0.774  -0.732 1.000 

a5 -0.391  0.891  0.551 -0.968 1.000 

 

If I try to take these values and try a fit using Origin, Matlab or Maple,
then which values we have to take? (row or column!!!)

I am a bit confused with the actual values of a1-a5 

Is it 1.000 -0.293 -0.749 0.532 -0.391 

Or 

-0.391 0.891 0.551 -0.968 1.000

 

Any suggestions would be of great help

 

SG 

 

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