Closed aglie closed 10 years ago
on this input
# Cartesian coordinaes everywhere c=7.6676; #100 vector in cartesian coordinates x1=6.1863; x2=0; x3=0; #010 vector in cartesian coordinates y1=-3.0932; y2=5.3575; y3=0; #001 vector in cartesian coordinates z1=0; z2=0; z3=7.6676; cF=0.14; Cell 1. 1. 1. 90 90 90 DiffuseScatteringGrid -1.4 -1.4 -1.304 0.008 0.008 0.1304 350 350 20 Scale 3.64967e-05 RefinableVariables [ Nashift=0.67898; zNa=1.0537; ] pNaLalong_0_0_0=-0.0296678; p100=0.104738; adp_all=0.00379921; PointGroup -1 CalculationMethod fft Refine false RecalculateAverage false FFTGridSize 32 32 16 DumpPairs false PeriodicBoundaries false false true UnitCell [ Var = Variant [ (p=0.5) H 1. 0 0 0 adp_all adp_all adp_all 0 0 0 (p=0.5) [] ] ] Modes [] Correlations [ [ (6.250002, 0, 0) substitutional_correlation(Var,Var,0.1) ] ]
on this input