[Wien] LAPW2 stops

Natalia Perkins Natalia.Perkins at lnf.infn.it
Sat Nov 1 15:27:27 CET 2003


Dear Prof. Blaha,
 I am doing spin-polarized calculations. By paramagnetic phase I mean that
it is not afm and that is why I keep Pnma symmetry and only one Mn
ion. Also I did not fliped spins in case.inst file (but is it necessary
to put for all nonmagnetic ion equal occupation numbers for spin up and
down? ). 
Before I was trying to do afm phase but I have never succeded to go beyond
lapw1, may be because after accepting structure files proposed by nn and
symmetry, the symmetry was very law. 
(LaMnO3
P   LATTICE,NONEQUIV.ATOMS:  5 14 P21/c)

I was creating a new directory for this calculation. I do not think this
was a problem, but I will repeat it again in a new one. I am using w2web

Thank you for a suggestion,
Natalia





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