Regarding the SupplMat-WIEN2k.pdf at
https://molmod.ugent.be/deltacodesdft
I could be wrong, but it seems to be referring to lnsmax and lmax in
case.in1 and GMAX in case.in2 as seen in the WIEN2k usersguide [
http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf ].
On 4/13/2018 3:33 AM, Nils Longshower wrote:
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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