Large positive linearization energy

Dear Users,

In some of my calculations, I get a large positive linearization energy for a certain local orbital of a certain specie, something like 1-1.5 Ha . Assuming that linearization energies and Fermi energy are on the same scale, this puts my local orbital way above Fermi energy (which is about 0.3-0.4 Ha).
The same specie manifests quite a low occupation of MT sphere, at least several electrons short.

Does linengy above Fermi level makes the respective LO unoccupied, effectively messing up my calculation?

I did not check yet, but is this going to manifest as ghost bands, or at least as a non-trustworthy DOS?
I am positive that wrong linengies and occupations are bad.

Thank you.
Andrew

Last edit: Andrew Shyichuk 2019-08-28

J. K. Dewhurst - 2019-08-28

Hi Andrew,

Are you running with highq=.true. or lorbcnd=.true.?

Regards,
Kay.

Andrew Shyichuk - 2019-08-28

Dear Kay,

No, and no. These were regular calculations.
The orbital was supposed to be 5p of Ta. Come to think of it, I must have specified a too large linengy value in the specie file.

Also, lorbcnd is a neatest feature, I sure am going to use it.

Best regrads.
Andrew