The ABINIT Users Mailing List ( CLOSED )

[gonze@pcpm.ucl.ac.be]

Dear Sergey Lisenkov,

Concerning your mail of 18 Aug 2005 ...

It happens that you had specified
nsppol=1 and nspden=2, that is, the
code should perform the calculation of an anti-ferromagnetic
material. However, the inspection of the
information given in spinat and the
geometry description of your crystal BiFeO3 show
that there is no anti-ferromagnetic operation of symmetry, 
allowing to deduce the spin-down density from the spin-up density.
You material is actually ferrimagnetic, and not anti-ferromagnetic :
the Oxygen atoms are not related to each others by a 0.5 0.5 0.5
translation, while it is the case for the two Bi atoms, and the two
Fe atoms. You should actually specify nsppol=2 to treat
ferrimagnetic materials (as well as ferromagnetic ones).

However, the error message was not particularly clear, and 
a check has been added in v4.6.4 (to be vailable in a few days), 
to inform the user at an earlier
stage of the appearance of such a problem ...

Wish you the best,
Xavier Gonze







-------------------------------------------------
This mail sent through IMP: atlas.pcpm.ucl.ac.be