Malte Sachs

Dear Elk developers, the task 170 calculates the electron momentum density (EMD) with the routine writeemd.f90. However, it seems like that the plots produced by task 171 and routine emdplot1d.f90 do not plot the "bare" EMD but the integrated one, e.g. the Compton profiles (equation 3 from the link below). I would like to compare the "bare" EMD with the one produced by the GTO-code Crystal to check for the basis set quality of the GTO basis set. Can someone help me to modify the plotting routine?...

Sorry: in the key the SR and SOC results have to be changed!

Dear all, I have calculated the atomic volumes of the actinoids from the EOS of bcc-cells, non-magnetic, with and without SOC ( primary to test pseudopotentials I have created.). However, I am quite surprised that beyond Am the SOC results deviate so strongly from the scalar-relativistic calculations (see file attached). All EOS curves look smooth. I have fixed the MT-radius to the smallest used volume. My PAW calculations show a similar trend, however deviate more strongly above Am from the Elk...

Dear Markus, thank you very much for this clarification! Best regards, Malte

Dear Lars, thank you for your quick response. As I am interested in magnetic properties I think I can safely ignore that issue then... Best regards, Malte

Dear all, i have read in the book "Plane waves, pseudopotentials and the LAPW method" that calculations of the actinides with SOC suffer from a bad description of the 6p1/2 orbitals and that local 6p1/2 orbitals should be added in the second-variational step to cirumvent this problem. Is this approach integrated in the Elk code or is there otherwise another possibility to tackle this problem? Best regards, Malte Sachs

Dear all, I am trying to perform some Elk-calculations on uranium intermetallics using spin-orbit coupling. During my convergence tests I have found a slow convergence of the total energy with respect to the number of empty states: nempty magnetization etot 10 -3.450099327 -91882.9940335 15 -3.452826418 -91883.0299241 20 -3.445244008 -91883.0537770 25 -3.437406076 -91883.0698630 30 -3.432943450 -91883.0807233 35 -3.427958377 -91883.0912408 40 -3.424538224 -91883.0984670 45 -3.422264385 -91883.1034817...