Dear all
When I try to add a spin density wave in an antiferromagnetism structure,
I met a problem to set up the magnetism. Usually the projection of the spins
should change gradually. In the input file ,it should be changed from a simple
AFM structure to a non-linear structure. In my calculation, there are four
kinds of atoms with different spin directions, however, when I try to run it I
found the output shows they're divided into two groups with opposite spin
directions, does anyone have any idea about how to change the input or figure
out my possible fault? Another question is how to fix the direction for all the
atoms with different directions, it seems like I can only use fix_magnetization
to set up an external field and all the spins will have the same direction in
the field. Thank you.
This is my input file.
&SYSTEM
ibrav = 5,
celldm(1) = 9.18316017664,
celldm(4) = -0.33333333333,
nat = 8,
ntyp = 4,
noncolin = .true.
starting_magnetization(1) = 0.5
angle1(1) = 90.0,
angle2(1) = 0.0,
starting_magnetization(2) = -0.5
angle1(2) = 90.0,
angle2(2) = 120,
starting_magnetization(3) = 0.5
angle1(3) = 90.0,
angle2(3) = 240,
starting_magnetization(4) = -0.5
angle1(4) = 90.0,
angle2(4) = 0,
nonsym=.Ture.,
ecutwfc = 26.6,
ecutrho = 300,
occupations='smearing', smearing='gaussian', degauss=0.01,
/
&ELECTRONS
conv_thr = 1.0d-10,
mixing_beta = 0.05 ,
electron_maxstep=200
/
ATOMIC_SPECIES
Cr1 51.99610 Cr.pbe-sp-van.UPF
Cr2 51.99610 Cr.pbe-sp-van.UPF
Cr3 51.99610 Cr.pbe-sp-van.UPF
Cr4 51.99610 Cr.pbe-sp-van.UPF
ATOMIC_POSITIONS crystal
Cr1 0.000000000 0.000000000 0.000000000
Cr2 0.500000000 0.000000000 0.000000000
Cr2 0.000000000 0.000000000 0.500000000
Cr2 0.000000000 0.500000000 0.000000000
Cr3 0.500000000 0.500000000 0.000000000
Cr3 0.500000000 0.000000000 0.500000000
Cr3 0.000000000 0.500000000 0.500000000
Cr4 0.500000000 0.500000000 0.500000000
K_POINTS automatic
2 2 2 1 1 1
Chengyang Li
WMU
