[Pw_forum] magnetization

[senaguler at trakya.edu.tr]

Dear Evren
Thank you for your instructive comments. I'll have a look at the recommended link.
Best regards.

Sena Guler Ozkapi
Pts, Nis 6, 2015 at 14:39 tarihinde, "Evren Ataman"  tarafından yazıldı: 
Dear Sena

Here is a nonexpert comment on your email.
The starting_magnetization(3)= 0.5 line in your input file tells Quantum Espresso that the THIRD entry in the ATOMIC_SPECIES has a starting magnetization of 0.5. In your case it happens to be Mn. During the optimization process this value will also be optimized.
Answer to your third question is yes. During the optimization process in the output file you will see that spin up and down calculations are performed separately.
There is one more keyword you can use, that is, tot_magnetization. This keyword sets a magnetization to your super cell and the value is kept constant during optimization process. In this way one forces the system to be magnetic with certain value.

There are a lot of discussion in the forum on this topic, I recommend you to use
http://www.mail-archive.com/pw_forum@pwscf.org/ (http://www.mail-archive.com/pw_forum@pwscf.org/)
and search for "magnetization", "spin polarization" etc.

Evren Ataman
On 5 April 2015 at 23:41,  wrote:

Dear users
I am trying to calculate electronic band structure and DOS of Mn doped BN nanowires. 
I know that transition metals are ferromagnetic materials in the semiconductor systems.
I've prepared input file for this system but I don't sure that chosen magnetization parameters 
are correct and I have a few questions.
Q1. How many "starting magnetization parameters" should be in input?
Q2. Should I do starting magnetization(3)? (because there are 3 different types of atom).  
Q3. Finally, is this calculation do both of spin up and spin down states?
Thanks.
Sena Guler Ozkapi
PhD Student
Department of Physics, Trakya University, Turkey.

I've included my input.

  &control
    calculation='relax'
    restart_mode='from_scratch'
    pseudo_dir='/usr/pseudo'
    outdir='./tmptest'
    prefix='nw',
 /
 &system
   ibrav           = 0,
   celldm(1)       = 6.8,
   nat             = 37,
   ntyp            = 3,
   ecutwfc         = 40,
   ecutrho         = 400,
   occupations     = 'smearing',
   smearing        = 'mv',
   degauss         = 0.02,
   nspin           = 2, 
   starting_magnetization(3)= 0.5, 
/
 &electrons
 /
 &ions
   upscale=10,
 /

ATOMIC_SPECIES
B  1.0 B.pbe-n-van_ak.UPF
N  1.0 N.pbe-van_ak.UPF
Mn 1.0 Mn.pbe-sp-van.UPF

ATOMIC_POSITIONS {alat}
B -1.000000 -0.500000 -0.500000
N -0.750000 -0.250000 -0.250000
N -0.750000 -0.750000 0.250000
B -1.000000 0.500000 -0.500000
B -1.000000 0.000000 0.000000
N -0.750000 0.750000 -0.250000
N -0.750000 0.250000 0.250000
B -0.500000 -1.000000 -0.500000
B 0.000000 -0.500000 -0.500000
B 0.000000 -1.000000 0.000000
B -0.500000 -0.500000 0.000000
N -0.250000 -0.750000 -0.250000
N 0.250000 -0.250000 -0.250000
N 0.250000 -0.750000 0.250000
N -0.250000 -0.250000 0.250000
B -0.500000 0.000000 -0.500000
B 0.000000 0.500000 -0.500000
Mn 0.000000 0.000000 0.000000
B -0.500000 0.500000 0.000000
N -0.250000 0.250000 -0.250000
N 0.250000 0.750000 -0.250000
N 0.250000 0.250000 0.250000
N -0.250000 0.750000 0.250000
B -0.500000 1.000000 -0.500000
B 0.000000 1.000000 0.000000
B 0.500000 -1.000000 -0.500000
B 1.000000 -0.500000 -0.500000
B 0.500000 -0.500000 0.000000
N 0.750000 -0.750000 -0.250000
N 0.750000 -0.250000 0.250000
B 0.500000 0.000000 -0.500000
B 1.000000 0.500000 -0.500000
B 1.000000 0.000000 0.000000
B 0.500000 0.500000 0.000000
N 0.750000 0.250000 -0.250000
N 0.750000 0.750000 0.250000
B 0.500000 1.000000 -0.500000

K_POINTS {automatic}
 1 1 8 0 0 0

CELL_PARAMETERS { cubic }
5.0    0.0                  0.0
2.5    4.330127019   0.0
0.0    0.0                  1.0
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