[Wien] warning in mini with PORT
L.Z. Sun
lzsun at mail.sitp.ac.cn
Sun Nov 14 13:31:40 CET 2004
Dear WIEN2k users:
when i relaxed a system with impurity with port method in case.inM, tolf=1.0.
there have warning in the case.dayfile as follow:
:WARNING, CURVATURE CONDITION FAILED
:WARNING, S.Y WAS -1.2869807756306795E-006
:WARNING you might have inconsistent Forces/Energies
> stop forces small, minimization stopped
> relaxation steps summarized in hgcdteas.scf_mini
> relaxed structure and results in hgcdteas.struct, scf, clmsum
> please use save_lapw save_file_name to save the results
what's meaning of the warning information? can i trust the mini results?
thanks advance
L.Z.Sun
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