[Wien] Fwd: need clarification on changes in spin magnetic moment in cell after SCF run

[venkatesh chandragiri]

Dear sir ,

I have done the non spin polarized calculations and compared the total
energy value with the spin polarized case.

Non spin polarized case:

Fe2VA94Si06_NM_SCF.scf::ENE  : ********** TOTAL ENERGY IN Ry =
-119704.65438816



Spin polarized case:

Fe2VA94Si06_SP_SCF.scf::ENE  : ********** TOTAL ENERGY IN Ry =
-119704.65580990


So, what one can infer from the almost similar values of energy in
both spin polarized
and Non spin polarized case....?

Looking forward to your comments

regards,

venkatesh.


---------- Forwarded message ----------
From: venkatesh chandragiri <venkyphysicsiitm at gmail.com>
Date: Thu, Aug 15, 2013 at 10:57 PM
Subject: need clarification on changes in spin magnetic moment in cell
after SCF run
To: wien at zeus.theochem.tuwien.ac.at


Dear Sir,

I did the calculations on 225 space group compounds as regular methodology
in Wien2k such as running volume optimization and Force minimization before
going to the final SCF. I have few doubts on the results that i have obtain
as written below

1. I found that total magnetic moment of my structure is  0 uB (Bohr
magnetron) which is predicted for my case. But, whenever working with run
scf by taking Force optimized case.struct file, i got increased total
magnetic moment  to -0.00168 uB. So, why this increase in magnetic moment
happens, Is there ant correction to be done..?

2. As i already done scf calculations while doing Force minimization, can i
use this case.scf file for my further property estimations like..DOS,
magnetic moment, band structure and optical properties...etc.....? (Because
this struct file have total magnetic moment same as predicted).

3. I have got negative total magnetic moments for some structures, Is that
means these structures have anti ferromagnetic ground state..?

looking forward to your responses.

thanks in advance

regards,
Ch. Venkatesh,
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