For some time I'm using FEFF8.4 for calculations of absorption-XANES and DOS in some superconducting materials for which it has been successful, now I have the need to include in the'' input "of some impurity atoms in interstitial positions by Example:
A 1.16 B
where A and B are two different species of atoms, I made several attempts in trying to implement this using ATOMS3.0 on the web:
but I have not had consistent results, in ATOMS3.0 manual explains that the program has been designed for this, but suggests that it may be possible. I appeal to you to see if I can help solve this problem. Thanks for your attention.