[Wien] afm calcualtions

[Florent Boucher]

Dear Peter,
may I suggest that by default, the inst file that is created has not
magnetic moment for the atoms. I know it takes time to change the
generation of the inst file but it can be convenient.
If you are not familiar with SP calculations and just define the
magnetic moment on metal atoms, you can start your first SCF calculation
with a huge magnetic moment in the unit cell just because a moment is
created on all the other atoms.It increase a lot the time for SCF if you
don't care.
It will be easier in fact to only define the magnetic moment for the
atom you are interested in (one or two sites into the unit cell) instead
of remove all the magnetic moment for all the other atoms of the cell.
Regards
Florent

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| Florent BOUCHER                    |                                    |
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