Open aglie opened 8 years ago
In the following example, if one changes 1/2 to -1/2 the result changes, while expected to be the same.
# A Fe-Void example input file for Yell Cell 14.12 14.12 6.93 90 90 120 LaueSymmetry 6/m DiffuseScatteringGrid -12 -12 -6 1/30 1/30 1 720 720 12 CalculationMethod approximate Refine false MaxNumberOfIterations 10 FFTGridSize 16 16 12 Scale 1 RefinableVariables [ ] UnitCell [ Var = Variant[ (p=1/2) V1=[ tricarboxamide = [ C1 1 -0.1030 -0.0923 0.6319 0.02 C1 1 0.0923 -0.0107 0.6319 0.02 C1 1 0.0107 0.1030 0.6319 0.02 C2 1 -0.0109 -0.1033 0.6328 0.02 C2 1 -0.0924 0.0109 0.6328 0.02 C2 1 0.1033 0.0924 0.6328 0.02 ] # tricarboxamide*Symmetry(-x, -y, z+1/2) ] (p=1/2) V1*Symmetry(x, y, -1/2-z) #HERE ] ] Modes[ ] Correlations [ [(0,0,0) Multiplicity 1 SubstitutionalCorrelation(Var,Var,1/2) ] ]
In the following example, if one changes 1/2 to -1/2 the result changes, while expected to be the same.