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 (95) = 4 muB at the atomic site by providing biased charge density for up and downspin states starting from atomic charge density. The specification allows us to explore many spin configurations including ferro, antiferro, and ferrimagnetic states.
As for the Euler angle, please take a loot at http://www.openmxsquare.org/forum/patio.cgi?mode=view&no=2090
Regards,
TO

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

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 spinpolarized state having the upspin direction. This is just an initial guess for the spinpolarized 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 downspin states at each atomic site.
Regards,
TO

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

