[Pw_forum] Info regarding pseudo potential generation

[mayank gupta]

Dear users

I am trying to learn the methods of pseudo potential generation and
testing. I have gone through the article "Notes on pseudopotential
generation" nicely written by Paolo Giannozzi. I have a small doubt
regarding the Ti example given in the article.

There It has mentioned that "the 3d state has a small spatial extension,
comparable to that of 3s and 3p states and much smaller than for 4s and 4p
states; the 3d energy is instead comparable to that of 4s and 4p states and
much higher than the 3s and 3p energies", while the values of  <r> ,<r2>
and <rmax> are larger for 3d state compare to 3s and 3p. I am not very
clear about the output. Kindly provide information regarding the issue.
Also suggest some reading material which will help me to understand the
pseudopotential generation scheme in more detail.


Thanks

--
Mayank

MUMBAI, INDIA
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