[Wien] Initial wave function

[yanming Ma]

Dear kevin
 
I still have the problem to convert the wave function in WIEN2k to FDMNES.
 
>These numbers are the value of the core state wave function at every point of the logarithmic >mesh used inside of a muffin tin (i.e., they are Fcore(r(i)), and  r(i) = R0 * exp[(i-1)*dx]  ,  dx = >ln[RMT/R0] / (NPT-1) , and you find RMT, R0 and NPT in case.struct for every atom; NPT is >usually 781).  
 
What is the exact expression for Fcore(r(i))?
 
>There are TWO sets of numbers because the wave function has a large (first >set) and >small component (it's a two-component function).
>So, select the core orbital that you want, and copy/paste the corresponding numbers; or write >a simple program that does this for you.
 
Can I just simply add the two component together as the final core orbital.?
 



Yanming Ma Ph.D
Steacie Institute for Molecular Sciences,
National Research Councils of Canada,
Ottawa, Ontario
K1A 0R6
Canada

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