ABINIT Discussion Forums

Dear colleagues, I do not understand why the problem of the electronic structure of the crystal GdN in the variant of the solver
(# dmft_solv2 1 # Static LDA + U) is fully performed, and attempt to perform it with the solver Hubbard I
(dmft_solv2 2 # Hubb I) ends with the following emergency messages:
m_hu.F90:635:ERROR
-------> Warning: assume all atoms of the same species are equivalent
-P-0000
-P-0000 leave_new : decision taken to exit ...
m_hu.F90:635:ERROR
-------> Warning: assume all atoms of the same species are equivalent
Sincerely, Steve.

Hi

I have been running into this issue too. Does anyone know why this is occurring/how to run DMFT calculations without this showing up?

Thanks

I've figured it out,

you can't have a non-zero J-value. Set jpawu 0.000 for DMFT cacluations and it seems to work.