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Initial spin charges question?
Date: 2006/11/13 01:04
Name: Dung Tien

Dear Dr. T. Ozaki and OpenMX Users!
Would you please help me about initial spin charges setup in input file Methane.dat in the directory ’work’:
1 C 0.000000 0.000000 0.000000 2.0 2.0
2 H -0.889981 -0.629312 0.000000 0.5 0.5
3 H 0.000000 0.629312 -0.889981 0.5 0.5
4 H 0.000000 0.629312 0.889981 0.5 0.5
5 H 0.889981 -0.629312 0.000000 0.5 0.5

I don't know why is 2.0 2.0 for C ( At the ground state, C has 2s22p2 in valence shell, so C has 3 spin up electron and 1 spin down electron).
Why didn't set 3.0 1.0?
The same with H, I don't know why is: 0.5 0.5

Thank you very much for your help!

Dung Tien, Hanoi University of Education
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Re: Initial spin charges question? ( No.1 )
Date: 2006/11/14 23:47
Name: T.Ozaki


These numbers are used to generate up and down charge densities
by the superposition of atomic charge density weighted by the
numbers. Since charge distribution in bulks and molecules
could differ from isolated atom, one can try such values
as an initial guess for the charge distribution.

Also, this treatment enables us to treat different spin configurations
in spin polarized systems by changing the initial values.

Best regards,

Re: Initial spin charges question? ( No.2 )
Date: 2006/11/15 22:38
Name: Dung Tien

Dear Prof. T. Ozaki, Thank you very much for your help!
It's very good in treating different spin configurations with OpenMX.
Would you please let me know, is there default charge densities in OpenMX? So that I needn't set up initial spin charges in my input, it is the same many other code like PWscf, Abinit, Siesta,...when studying at the ground state.
How can set in this case?
Best regards!

Dung Tien, Hanoi University of Education

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