[Pw_forum] magnetization

[senaguler at trakya.edu.tr]

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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