Alice Shipley

Hi Kay, That's really helpful - thank you for pointing me in the right direction. I've added a bit to the code to extract ir and lofr(ir,1,ilo,ias) and write different files for all the values of ilo and ias. I've noticed that ilo takes values from 1 to nlorb, where nlorb is defined in the species file and each value of ilo consists of an lorbl, lorbord. This means that I don't up with one radial function for each angular momentum value, l. I want to calculate logarithmic derivatives and hence phase...

Hi all, I'd like to extract radial wavefunctions from Elk to perform some scattering calculations. I tried writing the core wavefunction using task 65, but I notice this gives core wavefunctions depending on quantum numbers n, l and k, whereas the radial function I am looking for - written in the literature as u_l(r) - only has l and r dependence. Is there a way to extract this? Best wishes, Alice

Hi all, I would like to calculate the Hopfield parameters for several materials. In the literature, several papers state they used Elk to calculate this, but I can't find much practical information on how it is done. Any help/advice you can give would be really appreciated. In order to calculate the Hopfield parameter, I need the total density of states at the Fermi level as well as its angular momentum components - both of these I can obtain from a standard band structure/DOS calculation. However,...