[Wien] complex calculation

[Leonardo Pisani]

Dear Wien users,

I have calculated the total energy (LDA+U) of a compound
whose unit cell has inversion symmetry.
Now suppose I remove the inversion symmetry 
by relabeling the equivalent atoms independently.
The calculation of the total energy
in the latter case is different respect to the
former one only in that it is a complex one and the space group has 
lower symmetry, the remaining parameters are identical.
Despite that, my total energies differ by 0.001 Ryd, the complex 
calculation being the lower energy one.

I wonder whether this kind of discrepancy should be expected
due to some technical detail concerning the code
or there is a mistake in my calculation I can't
detect.




Looking forward for any suggestion,
Thank you very much,
Best Regards,
Leonardo pisani.

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Leonardo Pisani
Institut fuer Theoretische Physik
J.W.Goethe-Universitat Frankfurt
Max von Laue Strasse 1
60438 Frankfurt am Main
Germany

Phone: +49 (69) 798-47828
Fax:   +49 (69) 798-47832
E-mail: pisani at itp.uni-frankfurt.de
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