[Wien] High accuracy calculations

Nils Longshower nils.longshower at gmail.com
Fri Apr 13 11:33:07 CEST 2018


Hi!

I have a question on some parameters to increase accuracy. In the
supplementary materials for the delta tests, the following parameters are
listed:

* largest l-value of nonspherical Hamiltonian and overlap matrix

* elements inside the spheres largest l-value in expansion of density and
potential

* largest vector in Fourier expansion of charge density



Where do I set these parameters?


Best,
Nils
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