[Wannier] Posternak calculation without projections

Ashley Alford jaa at ornl.gov
Wed Apr 11 02:25:02 CEST 2007


Hello,

I have a question regarding the original calculation
of Posternak et. al. PRB 65, 184422 on MnO. The article states
that many (~10^4) iterations were needed for the minimization
to converge, and that a couple of different projection orbital
types were tried, producing similar results.

I would like to know if starting with no projections
(use_bloch_phases=TRUE) was attempted, and, if so, were similar
spreads and reasonable centers found.

Thanks for any help anyone can provide.

Cheers,
Ashley





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