Greetings everyone,
I am currently running some basic convergence tests in perovskite systems, e.g. YBCO, which fail when increasing the value of rgkmax. The calculations stop after the first or second iteration with the error message
Error(genlofr): degenerate local-orbital radial functions
for species 1
atom 1
and local-orbital 5
ZGESV returned INFO = 3
When I manually set the basis type to lapw in the species files, the problems disappear; however, I would like to understand where the problem comes from in the first place. I experimented with setting gmaxvr to high(er) values, using isgkmax=-2 and -3, but I can’t circumvent the problem. As an example, I have added the input and output files for YBCO to this post (data taken from the ICSD database and converted to input with cif2cell), but the problem also occurs in other systems. Any help would be much appreciated.