In this case it's clear that if the environment is not
the same for all Fe (two up neighbors or one up and one down neighbors),
then different moments are obtained.


On Saturday 2016-05-07 12:16, Yundi Quan wrote:

Date: Sat, 7 May 2016 12:16:44
From: Yundi Quan <quanyu...@gmail.com>
Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
Subject: Re: [Wien] accuracy of magnetic moment

I started with AFM magnetic structure by configuring case.inst using instgen 
-ask. Fe has the same Muffin-tin sphere and local environment. Initially, spin 
up Fe has a moment of 2.5,
while the spin down Fe has a moment of -2.5. The Fe Muffin-tin radius is 2.31. 
RKMax=7  And I used P1 symmetry. There is no warning messages during the scf 
run. I increased the k-mesh
gradually and did not find any change in moments. The total energy does not 
change with k-mesh. There are four distinct types of moments, 1.98, 2.06 and 
-1.98 and -2.06. Could it be
because of spin density wave? The magnetic configuration that I calculated 
involve the following magnetic configuration up up up up dn dn dn dn in a one 
dimensional chain. Could it be
 that the middle two Fe have larger moment because their nearest neighbors are 
all pointing in the same direction?


On Sat, May 7, 2016 at 4:09 PM, <t...@theochem.tuwien.ac.at> wrote:
     Did you start the SCF iterations with an electron density
     having the AFM structure? If not, do it by generating AFM density
     (lstart and dstart) having exact opposite magnetic moments
     (with proper case.inst).

     If you do not start calculation with AFM density, then
     you may end up in another magnetic structure, or you
     would need to run more SCF iterations to reach the AFM
     structure.

     F. Tran

     On Saturday 2016-05-07 08:52, Yundi Quan wrote:

           Date: Sat, 7 May 2016 08:52:37
           From: Yundi Quan <quanyu...@gmail.com>
           Reply-To: A Mailing list for WIEN2k users 
<wien@zeus.theochem.tuwien.ac.at>
           To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
           Subject: [Wien] accuracy of magnetic moment

           Hi,I carried out AFM calculation a Fe compound. The resulting 
magnetic moments are -1.98 and 2.06. Is it reasonable to assume that they are 
equal and opposite?


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