 Re: magnetic moment ( No.1 ) |
- Date: 2006/06/13 22:12
- Name: T.Ozaki
- Hi,
You can see the same topic in 'Specifying initial magnetic moments'
of the forum. Also, the input file, Crys-NiO.dat, in the 'work'
directory is a good example for such a calculation.
Regards,
TO
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| Re: magnetic moment ( No.2 ) |
- Date: 2006/06/14 00:08
- Name: jessK
Dear Dr. Ozaki,
Thanks a lot for the tip. I am a little bit confused about output magnetic moment. In output file for Crys-NiO.dat (AFM structure), I see:
***********************************************************
***********************************************************
Mulliken populations
***********************************************************
***********************************************************
Total spin S = -0.000000000058
Up spin Down spin Sum Diff
1 Ni 8.548399008 7.332885984 15.881284992 1.215513024
2 Ni 7.332885984 8.548399008 15.881284992 -1.215513024
3 O 3.060781652 3.057933356 6.118715008 0.002848296
4 O 3.057933356 3.060781652 6.118715009 -0.002848296
so, spin-up and spin-down for Ni are different. But in the file nio.md2 I see the following:
4
time= 0.050 (fs) Energy= -283.49536 (Hatree)
1 Ni 0.0000000 0.0000000 0.0000000 8.00000 8.00000
2 Ni 2.0900120 2.0900120 0.0000000 8.00000 8.00000
3 O 2.0900120 0.0000000 0.0000000 3.00000 3.00000
4 O 2.0900120 2.0900120 2.0900120 3.00000 3.00000
where spin-up and spin-down values for Ni are equal. Where is my mistake?
Thanks,
JK
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| Re: magnetic moment ( No.3 ) |
- Date: 2006/06/14 14:38
- Name: T.Ozaki
- Hi,
You did not make any mistake.
The file 'nio.md2' is intended to use as an input geometry in the next run.
So, the spin-up and -down values are just the half of the number
of valence electrons, although it will be changed by hand when used.
The calculated values for the spin-up and -down can be found
in the out file.
Regards,
TO
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magnetic moment