[Wien] Why MMTOT for some structures in AFM configuration does NOT equal to 0?

[Lei Liu]

Dear Lyudmila,

Many thanks for your kind reply. I will read my .scf file agian and send you what I found.

Best regards,

Lei LIU




----- Original Message -----
From: Lyudmila Dobysheva <lyu at otf.pti.udm.ru>
Date: Thursday, July 26, 2007 9:48 pm
Subject: Re: [Wien] Why MMTOT for some structures in AFM configuration does	NOT equal to 0?
To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>

> > When I did the AFM calculations recently, I found that 
> MMTOT:TOTAL MAGNETIC
> > MOMENT IN CELL for some structures in AFM configuration NOT 
> always equal to
> > 0, but for some other structures it is ok.
> 
> It is difficult to say without more details: we need struct file 
> and a part of 
> scf file with :MMINT, :MMI00x, :MMTOT
> 
> Best wishes
> Lyudmila Dobysheva
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