[Wien] (no subject)

[Martin Pieper]

This might also be a problem of the size of the case, if the calculation 
becomes complex (reduced symmetry), or you may start from some awful 
spin configuration (especially in ferrimagnetic systems) which might be 
energetically in the middle of nowhere (see file case.inst).

I hope this helps, MP

Sabine Wurmehl schrieb:

>Dear wien2k-users,
>
>when i do a spinpolarised calculation for my magnetic system the scf stops after a few
>cycles with error in lapw1. It was made sure, the broyden mixing factor
> is small (0.05), also changing to PRATTmixing did not solve the
>problem. EF should be also ok. A non spinpolarised calculation is
> successful without any problems. Starting the non spinpolarised
>converged calculation again, with spinpolarisation switch does not
>help. 
>
>thanks and  best regards
>
>S. Wurmehl and F. Emmerling
>
>
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>Wien mailing list
>Wien at zeus.theochem.tuwien.ac.at
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>  
>


-- 
Dr. Martin Pieper
Institut f. Festkörperphysik, TU-Wien
Wiedner Hauptstr. 8-10, A - 1040 Wien, AUSTRIA
Tel.: +43-1-58801-13132, FAX: -13199, email: martin.pieper at ifp.tuwien.ac.at