In WIEN2k, the subprogram lapwso will generate both case.energy and case.energyso files. What puzzle me is that case.energyso has different total number of energy points compared with case.energy.

What is the format of these files? Which one is the true energy with SOC modified?


1 Answer 1


From the WIEN2k manual:

lapwso includes spin-orbit (SO) coupling in a 2nd variational procedure and computes eigenvalues and eigenvectors (stored in case.vectorso) using the scalar-relativistic wavefunctions from lapw1

So, after running the inputs with -so, the output files will be named with so added to the end. The next number of energies output depends upon the values in case.inso, so is different from lapw1. Note that these are just levels, not those which are filled.

For instructions about plotting the bands with SPAGHETTI module: This program generates an energy bandstructure plot (postscript file case.spaghetti.ps and xmgrace file case.bands.agr) using the eigenvalues printed in case.output1 or case.outputso (with switch -so) or case.energy (with switch -enefile).


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