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Euler Angle
Date: 2020/03/28 18:57
Name: Mahyar   <mahyar.rezvani@gmail.com>

Dear Prof. Ozaki
I have some questions about magnetic topic in Openmx as below:
Q-1) In case of Fe atom how the value of sixth and seven column is defined (9.0 and 5.0) what are the strategy of taking these value in
this manner instead of taking 7.0 and 7.0. Then again why in second row it is taking as 5.0 and 9.0.

Q-2) what is the procedure of defining Euler angle, theta and phi of the magnetic field for the spin and orbital magnetic moments. How to choose these value for a new system.
Thanks alot in advance for your kindly cooperation.
Best warm regards,
Mahyar Rezvani,
Ph.D Inorganic Chemistry
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Re: Euler Angle ( No.1 )
Date: 2020/03/29 01:35
Name: T. Ozaki

Hi,

By the setting with 9.0 and 5.0, the initial spin polarization is set to (9-5) = 4 muB at the atomic site
by providing biased charge density for up- and down-spin states starting from atomic charge density.
The specification allows us to explore many spin configurations including ferro-, antiferro, and ferri-magnetic states.

As for the Euler angle, please take a loot at http://www.openmx-square.org/forum/patio.cgi?mode=view&no=2090


Regards,

TO
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Re: Euler Angle ( No.2 )
Date: 2020/03/29 04:17
Name: Mahyar  <mahyar.rezvani@gmail.com>

Dear Prof. Ozaki

In case of Fe complex we anticipate the number of valance electron to be 14 electron. It means that 7 electron and 7 electron is situated in sixth and seven column. Please let me know how 9.0 and 5.0 are obtained for evaluating magnetic characteristics? Please clarify how obtained initial occupation spin up and spin down.
Thanks a lot in advance for your help.
Regards, Mahyar
メンテ
Re: Euler Angle ( No.3 )
Date: 2020/03/29 10:08
Name: T. Ozaki

Hi,

>Please let me know how 9.0 and 5.0 are obtained for evaluating magnetic characteristics?

The setting of 9.0 and 5.0 leads to a spin-polarized state having the up-spin direction.
This is just an initial guess for the spin-polarized electron density. Thus, even if you
speficy 8.0 and 6.0, you may get an equivalent final state after performing the SCF calculation.

If your system is magnetically frustrated or has a lot of local minima in the spin configuration space,
the setting of 9.0 and 5.0 may lead to a high spin state, while that with 7.5 and 6.5 may reach to a low
spin or intermediate spin state.

> Please clarify how obtained initial occupation spin up and spin down.

The initial charge (spin) density is generated by a superposition of atomic densities stored in the PAO files.
With the setting of sixth and seven columns, the unequal charge densites are generated for up- and down-spin states
at each atomic site.

Regards,

TO
メンテ
Re: Euler Angle ( No.4 )
Date: 2020/03/29 15:58
Name: Mahyar  <Mahyar.rezvani@gmail.com>

Dear Prof. Ozaki
Thanks so much for your constructive comments.
Best warm regards ,
Mahyar
メンテ

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