aglie / Yell

The program for PDF analysis of diffuse scattering from single crystals
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Yell: aborted #76

Closed aglie closed 10 years ago

aglie commented 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)
    ]

]