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Specifying initial magnetic moments
Date: 2005/11/01 06:27
Name: jlrch   <jlrch2@netscape.net>

Is it possible to specify the initial magnetic moment in a spin polarized calculation so that broken-symmetry states can be calculated?
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Re: Specifying initial magnetic moments ( No.1 )
Date: 2005/11/01 20:31
Name: T.Ozaki

Hi,

The initial magnetic moment of each atomic site is given
in the specification of "<Atomic.SpeciesAndCoordinates".
For example, an antiferro magnetic state of MnO bulk can be
given by

<Atoms.SpeciesAndCoordinates # Unit=AU
1 Mn 0.0000 0.0000 0.0000 8.0 5.0
2 Mn 4.1905 4.1905 0.0000 5.0 8.0
3 O 4.1905 0.0000 0.0000 3.0 3.0
4 O 4.1905 4.1905 4.1905 3.0 3.0
Atoms.SpeciesAndCoordinates>

The last two columns give the initial number of up
and down spin electrons in each atomic site, where
the sum of numbers must correspond to the number of
valence electrons in the pseudopotential.

Regards,

T.Ozaki
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Re: Specifying initial magnetic moments ( No.2 )
Date: 2005/11/02 05:00
Name: jlrch  <jlrch2@netscape.net>


Hi Taisuke,

thank you very much for your answer, I'll test it immediately.

Regards,

- jlrch
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Re: Specifying initial magnetic moments ( No.3 )
Date: 2005/11/03 08:40
Name: jlrch  <jlrch2@netscape.net>


Hello again,

Is it possible to set the Sz value of the solution, keeping its value fixed during the SCF cycles?

Thanks in advance,

- jlrch
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Re: Specifying initial magnetic moments ( No.4 )
Date: 2005/11/03 20:43
Name: T.Ozaki

Hi,

The constrained scheme is not supported in OpenMX.

Regards,

T.Ozaki
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