[QE-users] Magnetic moment per site

[Joaquim Jornet Somoza]

Dear Users,

I have carrying on some calculations (qe 6.2.1) with constrained
magnetization, but I have some questions regarding the output of atomic
magnetization.

>From the documentation it seems that if you set the starting_magnetization
on 1, ALL VALENCE electrons will be set to have a spin up momenta.

So, in my case, my system contains Cu atoms and I use an USPP.
I would like to simulate a Cu(+2), which is a d9 specie. (1 unparied
electron).
I have set the starting_magnetization to 1, and constrained using the
following variables:

starting_magnetization(1)=  1.,
starting_magnetization(2)=  -1.,
starting_charge(1)=2.0,
starting_charge(2)=2.0,
constrained_magnetization = 'atomic',
lambda = 5.0,
tot_magnetization = 0.0,

At the beginning of the output says what I expect:

   atomic species   valence    mass     pseudopotential
        Cu1           11.00    63.54600     Cu( 1.00)
        Cu2           11.00    63.54600     Cu( 1.00)
     Starting charge structure
     atomic species   charge
        Cu1          2.000
        Cu2          2.000
     Starting magnetic structure
     atomic species   magnetization
        Cu1          1.000
        Cu2         -1.000

My question comes during the iterations and the final output. In the
section "Magnetic moment per site:"   I obtained

atom:  243    charge:    8.4492    magn:    0.*3395*    constr:    1.0000
atom:  249    charge:    8.4151    magn:   -0.*3231*    constr:   -1.0000

What is the meaning of the magn ? - Is it in normalized magentization over
the number of valence electrons?
Which units is using? .- Is it the same as the "absolute magnetization"
which is given in Bohr magnetons?

How can I know how many unpaired electrons  there are per site ?

Thank you for any help.
quim

-- 
------------------------------------------------------------
----------------------------------------------------------------------------
Dr. Joaquim Jornet Somoza
Postdoctoral Researcher                      email:
j.jornet.somoza at gmail.com       tel:     0034 650 73 48 91
Theory Department
The Max Planck Institute for the Structure and Dynamics of Matter (MPSD)
Bldg. 99 (CFEL)
Luruper Chaussee 149
22761 Hamburg

Nano-Bio Spectroscopy group
Departamento de Física de Materiales
Universidad del País Vasco (UPV/EHU)
Donostia-San Sebastián, Gipuzkoa, Spain
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