Question about atompaw tutorial 2.

External optional components of Abinit (BigDFT, Wannier90, ...) and codes using / providing data from / to Abinit (AtomPAW, EXC, DP, SAX, WanT, Yambo, ...).

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Question about atompaw tutorial 2.

Post by wmaddox » Fri Nov 27, 2015 6:06 am


I have a few questions regarding the following statement from the lesson_paw2 tutorial.

"The φ should meet the ~φ near or after the last maximum (or minimum)."

1. At what value are the wave functions considered "met" (i.e. If abs( φ(r) - ~φ(r) ) < t, what would be appropriate value for t?)
2. How near is "near" (i.e. if r_optimum - r_meet < x, what would be an appropriate value for x?)
3. To which maximum (or minimum) does this statement refer, φ, ~φ or p?


Willie B. Maddox Ph.D.

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