[Wien] afm calcualtions

[Peter Blaha]

Dear Florent,
This is in principle a good suggestion since it can save a lot of cpu-time for a
novel user, but of course it may also lead to some problems.

I can imagine that
a) people use the atomic energies for reference (and do not have the ground state)
b) some atoms may not converge properly in lstart without spinpolarization  (needs
   tests for all elements)
c) people want to get a magnetic state (all "normal" runsp calculations), but they
   get it nonmagnetic (or have to change the inst lines for all atoms)

I could imagine to support something like   "instgen_lapw -nm" to create easily a
nonmagnetic inst file.

One could also reconsider to make only certain elements spinpolarized (like 3d,4f,5f,..),
but what if you look for strange magnetism in some other compound and forget to switch it on ?
(We have even got a spinpol. Na-compound (Na-sodalite), which one would never find starting
without moment).


Florent Boucher schrieb:
> Dear Peter,may I suggest that by default, the inst file that is created has notmagnetic moment for the atoms. I know it takes time to change thegeneration of the inst file but it can be convenient.If you are not familiar with SP calculations and just define themagnetic moment on metal atoms, you can start your first SCF calculationwith a huge magnetic moment in the unit cell just because a moment iscreated on all the other atoms.It increase a lot the time for SCF if youdon't care.It will be easier in fact to only define the magnetic moment for theatom you are interested in (one or two sites into the unit cell) insteadof remove all the magnetic moment for all the other atoms of the cell.RegardsFlorent
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                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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