[Pw_forum] A question on atomic magnetic moments

Giovani Faccin faccin.giovani at gmail.com
Fri Feb 11 17:09:11 CET 2011

Dear QE users,

My first post on this list! Given the daily flow of messages, I'm glad to
see that this is an active community!

I'm trying to setup a simulation of a system containing iron. In order to do
it, first I'm first testing the dimer and bulk, in order to see if they are
being calculated correctly.

I'm using the Fe.pbe-nd-rrkjus.UPF<http://www.quantum-espresso.org/pseudo/1.3/UPF/Fe.pbe-nd-rrkjus.UPF>
pseudo from the online database, with a 3d74s1 valence configuration and +1

I've obtained a dimer equilibrium bond length of 2.05 angstroms (experiment:
2.02) and a vibrational frequency of 330 cm^-1 (experiment: 300). I'm happy
with these results!

Using another DFT code (OpenMX), also with GGA, I've obtained 2.10 angstroms
for the equilibrium bond length and also 330 cm^-1 for the vibrational

What puzzles me is the system magnetization. These are the results I'm
getting (in units of Bohr mag.):

Openmx - scalar relativistic: 6.62
Openmx - full relativistic, non collinear: 6.86
Quantum Espresso - : 7.14

Theoretical DFT literacy values: 6.00
Experiment: 6.5 +/- 1

My question: shouldn't those numbers be integers? If so, what could be
causing this?

Any information you need, just ask.

Thank you!

Giovani M. Faccin
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