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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