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 magnetic moment Date: 2006/06/08 07:54 Name: jessK Dear Dr. Ozaki, Which option gives the information about the magnetic moment on the atoms? I have anti-ferromagnetic structure and want to see the total magnetic moment and magnetic moment on each atom. Thanks, JK
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 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 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 -0.002848296so, 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 3.00000where spin-up and spin-down values for Ni are equal. Where is my mistake? Thanks, JK 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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