Dear all,
I'm calculating the possible magnetic orderings using BasIreps
(Fullprof). In particular I'm analyzing the possible orderings with
k=(0,0,0.5). What concerns me is that when I select/deselect the "Full
Physically Irreps" option the calculated magnetic structures are
different.
For example, these are the Fullprof lines when "Full Physically Irreps"
is not selected:
C -1 <--Space group symbol for hkl generation
! Nsym Cen Laue Ireps N_Bas
2 1 1 -1 4
! Real(0)-Imaginary(1) indicator for Ci
0 0 0 0
SYMM x,y,z
BASR 0 1 0 0 0 1 0 1 0 0 0 -1
BASI 0 0 0 0 0 0 0 0 0 0 0 0
SYMM -x,-y,z+1/2
BASR 0 0 0 0 0 0 0 0 0 0 0 0
BASI 0 1 0 0 0 -1 0 -1 0 0 0 -1
and this is the result when "Full Physically Irreps" is selected:
C -1 <--Space group symbol for hkl generation
! Nsym Cen Laue Ireps N_Bas
2 1 1 -1 4
! Real(0)-Imaginary(1) indicator for Ci
0 0 0 0
SYMM x,y,z
BASR 0 1 0 0 0 0 0 0 0 0 0 1
BASI 0 0 0 0 0 0 0 0 0 0 0 0
SYMM x,-y,-z
BASR 0 0 0 0 0 1 0 1 0 0 0 0
BASI 0 0 0 0 0 0 0 0 0 0 0 0
Conversely results are the same when k=(0,0,0).
I cannot find information about how this option works and I'm wondering
what is the correct result. Does anybody have an idea about this?
Thanks in advance,
Alberto
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