[Wien] LSDA+U for triclinic system

Hua Wu wu at ph2.uni-koeln.de
Tue Oct 19 16:00:36 CEST 2004


Dear WIEN-users,

   recently i use WIEN2k_02 to perform LSDA+U calculations
for a triclinic system, in which transition-metal atoms
see a low point-group symmtry-- only identity and inversion.
When i calculated various magnetic structures, the inversion
symmetry is absent in some cases, so that complex calculations were done.
In order to compare total energies, some magnetic strucutes,
which can be in principle and have been calculated in a real mode,
are intentionally treated with a lower symmetry and then calcualted
in a complex mode.

Then the problem emerges: for the same strucure and using the same
input (RKmax, k-points, U ...), the well-converged real and complex 
calculations give very different (being ~1 eV per transition-metal
atom)total energies. But the spin moments are almost the same
as they should be.

I would appreciate some idea... and thanks in advance -- Hua Wu




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