Dear Tomas,

at the moment I do not see something being obviously suspicious. Maybe the culprit is some structural phase transition invalidating the experimental structure you compare with. You might get one or two ideas from Stefaan Cottenier's work?

Error Estimates for Solid-State Density-Functional
Theory Predictions: An Overview by Means of the
Ground-State Elemental Crystals
K. Lejaeghere , V. Van Speybroeck , G. Van Oost & S. Cottenier

Best regards,


Dr. Martin Pieper
Karl-Franzens University
Institute of Physics
Universitätsplatz 5
A-8010 Graz
Tel.: +43-(0)316-380-8564

Am 10.11.2015 13:05, schrieb Tomas Kana:
Dear Martin and Gerhard,

Thank you for your suggestions. Gerhard, thank you for mentioning this

experimental work. Will you please send me the pdf

of the article? I do not have access to it.

Regarding Martin's questions:

I tried to include magnetism

of the constituents by performing spin polarized calculations, too,

but the equilbrium volume was the same. The forces within the
hexagonal unit cell

were not given in case.scf (I think there was too much symmetry

However, I recently tried to express the hexagonal unit cell in a
orthorhombic base

and cancel the symmetry operations by using inequivalent atoms

(I send the structure file in attachment). The volume was still wrong

I know the values of the forces. For the experimental

atomic volume they were at most 0.84 mRy/a.u.

With best regards

Tomas Kana

Since you ask for ideas and without really looking at the problem:
Assuming that the experimental numbers are correct, is this a room
temperature structure? The calculations are, of course, ground state

zero Kelvin, so things might go south if there is a phase transition

somewhere. Considering the elements you deal with maybe magnetic?
are the forces in your calculations?

Good luck,


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