YellProgram / Yell

Yell is a program for diffuse scattering interpretation using the 3D-∆PDF refinement.
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On this input prints rest of the file #28

Open aglie opened 9 years ago

aglie commented 9 years ago

Expected to print text around the position where error has happened.

%%writefile model.txt

gamma=0.63400000000000001;
Cell 8.17   8.17  11.01/gamma  90 90 120
LaueSymmetry 6/mmm
DiffuseScatteringGrid -8 -8 -3  0.025 0.025 1  640 640 6

CalculationMethod approximate
FFTGridSize 32 32 8
Refine true
CalculateJacobians false
RecalculateAverage false

MaxNumberOfIterations 10

Scale 0.39548(9)
RefinableVariables
[
# p100=0.13430(9);
# p101=0.15836(7);
# p102=0.14141(7);
# p103=0.09179(7);
# p210=0.12927(9);
# p211=0.13125(7);
# p212=0.12437(7);
# p213=0.11938(7);
# p200=0.12805(9);
# p201=0.12833(7);
# p202=0.12445(7);
# p203=0.12198(7);
# p310=0.12378(6);
# p311=0.12560(5);
# p312=0.12482(5);
# p313=0.12454(5);
# p300=0.12423(9);
# p301=0.12508(7);
# p302=0.12484(7);
# p303=0.12487(7);
# m0=0.63840(3);
# m1=0.54460(3);
# m2=-0.38603(3);
# m3=-0.15749(3);
# N0dx=-0.00606(0);
# N0dy=0.0184(0);
# C0dx=-0.00306(0);
# C0dy=0.01549(0);
# O1dx=-0.00222(0);
# g=0.7438(8);
]

g=0.7438;
alkane_dx=0.000984;
N0dx=-0.00606;
N0dy=0.0184;
C0dx=-0.00306;
C0dy=0.01549;
O1dx=-0.00222;

# p314=1-p310-2*(p311+p312+p313);
# p304=1-p300-2*(p301+p302+p303);
# p214=1-p210-2*(p211+p212+p213);
# p204=1-p200-2*(p201+p202+p203);
# p104=1-p100-2*(p101+p102+p103);

# m4=0-m0+2*(m1+m2+m3);

d1=1.005;
d2=.95;
N_d1=d1;
N_d2=d2;
d_O=0.00;
O_d1=1+d_O;
O_d2=1-d_O*10;

adp=0.35;
adp3=0.05;
adp31=0;
MolecularScatterers [
A  = [Ascat=
      [C 1   0.053307  0.026653 0.146742  adp adp adp3  adp*0.5 0 0
       C 1  -0.053307 -0.026653 0.247673  adp adp adp3  adp*0.5 0 0
       C 1   0.053307  0.026653 0.348604  adp adp adp3  adp*0.5 0 0
       C 1  -0.053307 -0.026653 0.449535  adp adp adp3  adp*0.5 0 0
       C 1   0.053307  0.026653 0.550465  adp adp adp3  adp*0.5 0 0
       C 1  -0.053307 -0.026653 0.651396  adp adp adp3  adp*0.5 0 0
       C 1   0.053307  0.026653 0.752327  adp adp adp3  adp*0.5 0 0
       C 1  -0.053307 -0.026653 0.853258  adp adp adp3  adp*0.5 0 0]]

A_symm = [Ascat*Symmetry(x,y,z)
          a2=Ascat*Symmetry(x-y,x,z)
          a3=a2*Symmetry(x-y,x,z)
          a4=a3*Symmetry(x-y,x,z)
          a5=a4*Symmetry(x-y,x,z)
          a6=a5*Symmetry(x-y,x,z)
          ]
A_others = [
          a2o=Ascat*Symmetry(x-y,x,z)
          a3o=a2o*Symmetry(x-y,x,z)
          a4o=a3o*Symmetry(x-y,x,z)
          a5o=a4o*Symmetry(x-y,x,z)
          a6o=a5o*Symmetry(x-y,x,z)
          ]

A_projected = [p = [C 1   0.049572  0.024786 0  adp adp adp3+adp31*6  adp*0.5 0 0
                    C 1  -0.049572 -0.024786 0  adp adp adp3+adp31*5  adp*0.5 0 0]
               p2=p*Symmetry(x-y,x,z)
               p3=p2*Symmetry(x-y,x,z)
               p4=p3*Symmetry(x-y,x,z)
               p5=p4*Symmetry(x-y,x,z)
               p6=p5*Symmetry(x-y,x,z)]

ringe = [O 1  -0.333333*O_d1  0.333333*O_d1 0  0.05 0.05 0.1  -0.025 0 0
         N 1  -0.090000*N_d1  0.455000*N_d1 0  0.05 0.05 0.1  -0.025 0 0
         N 1   0.090000*N_d1  0.545000*N_d1 0  0.05 0.05 0.1  -0.025 0 0
         O 1   0.333333*O_d1  0.666667*O_d1 0  0.05 0.05 0.1  -0.025 0 0
         N 1   0.455000*N_d1  0.545000*N_d1 0  0.05 0.05 0.1  -0.025 0 0
         N 1   0.545000*N_d1  0.455000*N_d1 0  0.05 0.05 0.1  -0.025 0 0
         O 1   0.666667*O_d1  0.333333*O_d1 0  0.05 0.05 0.1  -0.025 0 0
         N 1   0.545000*N_d1  0.090000*N_d1 0  0.05 0.05 0.1  -0.025 0 0
         N 1   0.455000*N_d1 -0.090000*N_d1 0  0.05 0.05 0.1  -0.025 0 0
         O 1   0.333333*O_d1 -0.333333*O_d1 0  0.05 0.05 0.1  -0.025 0 0
         N 1   0.090000*N_d1 -0.455000*N_d1 0  0.05 0.05 0.1  -0.025 0 0
         N 1  -0.090000*N_d1 -0.545000*N_d1 0  0.05 0.05 0.1  -0.025 0 0
         O 1  -0.333333*O_d1 -0.666667*O_d1 0  0.05 0.05 0.1  -0.025 0 0
         N 1  -0.455000*N_d1 -0.545000*N_d1 0  0.05 0.05 0.1  -0.025 0 0
         N 1  -0.545000*N_d1 -0.455000*N_d1 0  0.05 0.05 0.1  -0.025 0 0
         O 1  -0.666667*O_d1 -0.333333*O_d1 0  0.05 0.05 0.1  -0.025 0 0
         N 1  -0.545000*N_d1 -0.090000*N_d1 0  0.05 0.05 0.1  -0.025 0 0
         N 1  -0.455000*N_d1  0.090000*N_d1 0  0.05 0.05 0.1  -0.025 0 0
         ]

ringi = [O 1  -0.333333*O_d2  0.333333*O_d2 0  0.05 0.05 0.1  -0.025 0 0
         N 1  -0.090000*N_d2  0.455000*N_d2 0  0.05 0.05 0.1  -0.025 0 0
         N 1   0.090000*N_d2  0.545000*N_d2 0  0.05 0.05 0.1  -0.025 0 0
         O 1   0.333333*O_d2  0.666667*O_d2 0  0.05 0.05 0.1  -0.025 0 0
         N 1   0.455000*N_d2  0.545000*N_d2 0  0.05 0.05 0.1  -0.025 0 0
         N 1   0.545000*N_d2  0.455000*N_d2 0  0.05 0.05 0.1  -0.025 0 0
         O 1   0.666667*O_d2  0.333333*O_d2 0  0.05 0.05 0.1  -0.025 0 0
         N 1   0.545000*N_d2  0.090000*N_d2 0  0.05 0.05 0.1  -0.025 0 0
         N 1   0.455000*N_d2 -0.090000*N_d2 0  0.05 0.05 0.1  -0.025 0 0
         O 1   0.333333*O_d2 -0.333333*O_d2 0  0.05 0.05 0.1  -0.025 0 0
         N 1   0.090000*N_d2 -0.455000*N_d2 0  0.05 0.05 0.1  -0.025 0 0
         N 1  -0.090000*N_d2 -0.545000*N_d2 0  0.05 0.05 0.1  -0.025 0 0
         O 1  -0.333333*O_d2 -0.666667*O_d2 0  0.05 0.05 0.1  -0.025 0 0
         N 1  -0.455000*N_d2 -0.545000*N_d2 0  0.05 0.05 0.1  -0.025 0 0
         N 1  -0.545000*N_d2 -0.455000*N_d2 0  0.05 0.05 0.1  -0.025 0 0
         O 1  -0.666667*O_d2 -0.333333*O_d2 0  0.05 0.05 0.1  -0.025 0 0
         N 1  -0.545000*N_d2 -0.090000*N_d2 0  0.05 0.05 0.1  -0.025 0 0
         N 1  -0.455000*N_d2  0.090000*N_d2 0  0.05 0.05 0.1  -0.025 0 0]
]
fake_adp=1000;
UnitCell
[
var=Variant[
    (p=1/2)
    A  1  0 0 0  0 
    (p=1/2)
    Void
]

different_orientations=Variant[
    (p=1/2)
    A_symm 1/6 0 0 0  0 0 0  0 0 0

    (p=1/2)
    Void
]

adpz=0.1;
var1=Variant[
    (p=1/2)
    [
    frag1=[
        frag1_1 = 
           [N0=  N 2   0.090000+N0dx   0.545000+N0dy   0  0.05 0.05 adpz  -0.025 0 0
            C0=  C 1   0.190000+C0dx   0.595000+C0dy   0  0.05 0.05 adpz  -0.025 0 0
            ]
            frag1_1*Symmetry(-x,-x+y,z)
            O1=  O 1   0.333333+O1dx   0.666667+O1dx*2   0  0.05 0.05 adpz  -0.025 0 0
            ]

            frag12=frag1*Symmetry(x-y,x,z)
            frag13=frag12*Symmetry(x-y,x,z)
            frag14=frag13*Symmetry(x-y,x,z)
            frag15=frag14*Symmetry(x-y,x,z)
            frag16=frag15*Symmetry(x-y,x,z)
        ]
        (p=1/2)
        [
        frag2=[
            frag2_1 = 
               [N0=  N 2   0.090000   0.545000   0  0.05 0.05 adpz  -0.025 0 0
                C0=  C 1   0.190000   0.595000   0  0.05 0.05 adpz  -0.025 0 0

                ]
            frag2_1*Symmetry(-x,-x+y,z)

            O1=  O 1   0.333333   0.666667   0  0.05 0.05 adpz  -0.025 0 0
            ]

            frag22=frag2*Symmetry(x-y,x,z)
            frag23=frag22*Symmetry(x-y,x,z)
            frag24=frag23*Symmetry(x-y,x,z)
            frag25=frag24*Symmetry(x-y,x,z)
            frag26=frag25*Symmetry(x-y,x,z)
        ]
    ]

alkane_projected_displaced = 
    Variant[
        (p=1/2)
        A_projected 9/6   alkane_dx 0 0   0
        (p=1/2)
        A_projected 9/6  -alkane_dx 0 0   0
    ]

  Variant[
    (p=1)
    [
        Alkane=[
           A 1 0 0 0  0 0 fake_adp  0 0 0
        ]
        Alkane_symm=[
            A_symm 1/6 0 0 0  0 0 fake_adp  0 0 0
        ]
        Ringe = [
            ringe 1 0 0 (0.87-1)/2  0 0 fake_adp+0.2  0 0 0
        ]
        Ringi = [
            ringi 1 0 0 (0.87-1)/2  0 0 fake_adp+0.2  0 0 0
        ]
    ]
  ]
]

Modes[
Alkane_z = TranslationalMode(Alkane,z)
Alkane_symm_z = TranslationalMode(Alkane_symm,z)

Ringe_z = TranslationalMode(Ringe,z)
Ringi_z = TranslationalMode(Ringi,z)
]

Correlations
[
 [(0,0,0)
  Multiplicity 1
  ADPCorrelation(Alkane_z,Alkane_z,fake_adp)
 ]
 [(0,0,1)
  Multiplicity 1
  ADPCorrelation(Alkane_z,Alkane_z,fake_adp-g)
 ]
 [(0,0,2)
  Multiplicity 1
  ADPCorrelation(Alkane_z,Alkane_z,fake_adp-2*g)
 ]

#  [(1,0,0)
#   Multiplicity 6*p100
#   ADPCorrelation(Alkane_symm_z,Alkane_symm_z,fake_adp)
#  ]
#  [(1,0,1/8)
#   Multiplicity 2*6*p101
#   ADPCorrelation(Alkane_symm_z,Alkane_symm_z,fake_adp)
#  ]
#  [(1,0,2/8)
#   Multiplicity 2*6*p102
#   ADPCorrelation(Alkane_symm_z,Alkane_symm_z,fake_adp)
#  ]
#  [(1,0,3/8)
#   Multiplicity 2*6*p103
#   ADPCorrelation(Alkane_symm_z,Alkane_symm_z,fake_adp)
#  ]
#  [(1,0,4/8)
#   Multiplicity 1*6*p104
#   ADPCorrelation(Alkane_symm_z,Alkane_symm_z,fake_adp)
#  ]

#  [(1,0,1)
#   Multiplicity 6*p100
#   ADPCorrelation(Alkane_symm_z,Alkane_symm_z,fake_adp-g)
#  ]
#  [(1,0,1+1/8)
#   Multiplicity 2*6*p101
#   ADPCorrelation(Alkane_symm_z,Alkane_symm_z,fake_adp-g)
#  ]
#  [(1,0,1+2/8)
#   Multiplicity 2*6*p102
#   ADPCorrelation(Alkane_symm_z,Alkane_symm_z,fake_adp-g)
#  ]
#  [(1,0,1+3/8)
#   Multiplicity 2*6*p103
#   ADPCorrelation(Alkane_symm_z,Alkane_symm_z,fake_adp-g)
#  ]
#  [(1,0,1+4/8)
#   Multiplicity 1*6*p104
#   ADPCorrelation(Alkane_symm_z,Alkane_symm_z,fake_adp-g)
#  ]

#  [(1,0,2)
#   Multiplicity 6*p100
#   ADPCorrelation(Alkane_symm_z,Alkane_symm_z,fake_adp-2*g)
#  ]
#  [(1,0,2+1/8)
#   Multiplicity 2*6*p101
#   ADPCorrelation(Alkane_symm_z,Alkane_symm_z,fake_adp-2*g)
#  ]
#  [(1,0,2+2/8)
#   Multiplicity 2*6*p102
#   ADPCorrelation(Alkane_symm_z,Alkane_symm_z,fake_adp-2*g)
#  ]
#  [(1,0,2+3/8)
#   Multiplicity 2*6*p103
#   ADPCorrelation(Alkane_symm_z,Alkane_symm_z,fake_adp-2*g)
#  ]
#  [(1,0,2+4/8)
#   Multiplicity 1*6*p104
#   ADPCorrelation(Alkane_symm_z,Alkane_symm_z,fake_adp-2*g)
#  ]

#  [(2,0,0+0/8)
#   Multiplicity 6*1*p200
#   ADPCorrelation(Alkane_symm_z,Alkane_symm_z,fake_adp-0*g)
#  ]
#  [(2,0,0+1/8)
#   Multiplicity 6*2*p201
#   ADPCorrelation(Alkane_symm_z,Alkane_symm_z,fake_adp-0*g)
#  ]
#  [(2,0,0+2/8)
#   Multiplicity 6*2*p202
#   ADPCorrelation(Alkane_symm_z,Alkane_symm_z,fake_adp-0*g)
#  ]
#  [(2,0,0+3/8)
#   Multiplicity 6*2*p203
#   ADPCorrelation(Alkane_symm_z,Alkane_symm_z,fake_adp-0*g)
#  ]
#  [(2,0,0+4/8)
#   Multiplicity 6*1*p204
#   ADPCorrelation(Alkane_symm_z,Alkane_symm_z,fake_adp-0*g)
#  ]
#  [(2,0,1+0/8)
#   Multiplicity 6*1*p200
#   ADPCorrelation(Alkane_symm_z,Alkane_symm_z,fake_adp-1*g)
#  ]
#  [(2,0,1+1/8)
#   Multiplicity 6*2*p201
#   ADPCorrelation(Alkane_symm_z,Alkane_symm_z,fake_adp-1*g)
#  ]
#  [(2,0,1+2/8)
#   Multiplicity 6*2*p202
#   ADPCorrelation(Alkane_symm_z,Alkane_symm_z,fake_adp-1*g)
#  ]
#  [(2,0,1+3/8)
#   Multiplicity 6*2*p203
#   ADPCorrelation(Alkane_symm_z,Alkane_symm_z,fake_adp-1*g)
#  ]
#  [(2,0,1+4/8)
#   Multiplicity 6*1*p204
#   ADPCorrelation(Alkane_symm_z,Alkane_symm_z,fake_adp-1*g)
#  ]
#  [(2,0,2+0/8)
#   Multiplicity 6*1*p200
#   ADPCorrelation(Alkane_symm_z,Alkane_symm_z,fake_adp-2*g)
#  ]
#  [(2,0,2+1/8)
#   Multiplicity 6*2*p201
#   ADPCorrelation(Alkane_symm_z,Alkane_symm_z,fake_adp-2*g)
#  ]
#  [(2,0,2+2/8)
#   Multiplicity 6*2*p202
#   ADPCorrelation(Alkane_symm_z,Alkane_symm_z,fake_adp-2*g)
#  ]
#  [(2,0,2+3/8)
#   Multiplicity 6*2*p203
#   ADPCorrelation(Alkane_symm_z,Alkane_symm_z,fake_adp-2*g)
#  ]
#  [(2,0,2+4/8)
#   Multiplicity 6*1*p204
#   ADPCorrelation(Alkane_symm_z,Alkane_symm_z,fake_adp-2*g)
#  ]

#  [(2,1,0+0/8)
#   Multiplicity 6*1*p210
#   ADPCorrelation(Alkane_symm_z,Alkane_symm_z,fake_adp-0*g)
#  ]
#  [(2,1,0+1/8)
#   Multiplicity 6*2*p211
#   ADPCorrelation(Alkane_symm_z,Alkane_symm_z,fake_adp-0*g)
#  ]
#  [(2,1,0+2/8)
#   Multiplicity 6*2*p212
#   ADPCorrelation(Alkane_symm_z,Alkane_symm_z,fake_adp-0*g)
#  ]
#  [(2,1,0+3/8)
#   Multiplicity 6*2*p213
#   ADPCorrelation(Alkane_symm_z,Alkane_symm_z,fake_adp-0*g)
#  ]
#  [(2,1,0+4/8)
#   Multiplicity 6*1*p214
#   ADPCorrelation(Alkane_symm_z,Alkane_symm_z,fake_adp-0*g)
#  ]
#  [(2,1,1+0/8)
#   Multiplicity 6*1*p210
#   ADPCorrelation(Alkane_symm_z,Alkane_symm_z,fake_adp-1*g)
#  ]
#  [(2,1,1+1/8)
#   Multiplicity 6*2*p211
#   ADPCorrelation(Alkane_symm_z,Alkane_symm_z,fake_adp-1*g)
#  ]
#  [(2,1,1+2/8)
#   Multiplicity 6*2*p212
#   ADPCorrelation(Alkane_symm_z,Alkane_symm_z,fake_adp-1*g)
#  ]
#  [(2,1,1+3/8)
#   Multiplicity 6*2*p213
#   ADPCorrelation(Alkane_symm_z,Alkane_symm_z,fake_adp-1*g)
#  ]
#  [(2,1,1+4/8)
#   Multiplicity 6*1*p214
#   ADPCorrelation(Alkane_symm_z,Alkane_symm_z,fake_adp-1*g)
#  ]
#  [(2,1,2+0/8)
#   Multiplicity 6*1*p210
#   ADPCorrelation(Alkane_symm_z,Alkane_symm_z,fake_adp-2*g)
#  ]
#  [(2,1,2+1/8)
#   Multiplicity 6*2*p211
#   ADPCorrelation(Alkane_symm_z,Alkane_symm_z,fake_adp-2*g)
#  ]
#  [(2,1,2+2/8)
#   Multiplicity 6*2*p212
#   ADPCorrelation(Alkane_symm_z,Alkane_symm_z,fake_adp-2*g)
#  ]
#  [(2,1,2+3/8)
#   Multiplicity 6*2*p213
#   ADPCorrelation(Alkane_symm_z,Alkane_symm_z,fake_adp-2*g)
#  ]
#  [(2,1,2+4/8)
#   Multiplicity 6*1*p214
#   ADPCorrelation(Alkane_symm_z,Alkane_symm_z,fake_adp-2*g)
#  ]

# [(3,0,0+0/8)
#   Multiplicity 6*p300
#   ADPCorrelation(Alkane_symm_z,Alkane_symm_z,fake_adp-0*g)
#  ]
#  [(3,0,0+1/8)
#   Multiplicity 12*p301
#   ADPCorrelation(Alkane_symm_z,Alkane_symm_z,fake_adp-0*g)
#  ]
#  [(3,0,0+2/8)
#   Multiplicity 12*p302
#   ADPCorrelation(Alkane_symm_z,Alkane_symm_z,fake_adp-0*g)
#  ]
#  [(3,0,0+3/8)
#   Multiplicity 12*p303
#   ADPCorrelation(Alkane_symm_z,Alkane_symm_z,fake_adp-0*g)
#  ]
#  [(3,0,0+4/8)
#   Multiplicity 6*p304
#   ADPCorrelation(Alkane_symm_z,Alkane_symm_z,fake_adp-0*g)
#  ]
#  [(3,0,1+0/8)
#   Multiplicity 6*p300
#   ADPCorrelation(Alkane_symm_z,Alkane_symm_z,fake_adp-1*g)
#  ]
#  [(3,0,1+1/8)
#   Multiplicity 12*p301
#   ADPCorrelation(Alkane_symm_z,Alkane_symm_z,fake_adp-1*g)
#  ]
#  [(3,0,1+2/8)
#   Multiplicity 12*p302
#   ADPCorrelation(Alkane_symm_z,Alkane_symm_z,fake_adp-1*g)
#  ]
#  [(3,0,1+3/8)
#   Multiplicity 12*p303
#   ADPCorrelation(Alkane_symm_z,Alkane_symm_z,fake_adp-1*g)
#  ]
#  [(3,0,1+4/8)
#   Multiplicity 6*p304
#   ADPCorrelation(Alkane_symm_z,Alkane_symm_z,fake_adp-1*g)
#  ]
#  [(3,0,2+0/8)
#   Multiplicity 6*p300
#   ADPCorrelation(Alkane_symm_z,Alkane_symm_z,fake_adp-2*g)
#  ]
#  [(3,0,2+1/8)
#   Multiplicity 12*p301
#   ADPCorrelation(Alkane_symm_z,Alkane_symm_z,fake_adp-2*g)
#  ]
#  [(3,0,2+2/8)
#   Multiplicity 12*p302
#   ADPCorrelation(Alkane_symm_z,Alkane_symm_z,fake_adp-2*g)
#  ]
#  [(3,0,2+3/8)
#   Multiplicity 12*p303
#   ADPCorrelation(Alkane_symm_z,Alkane_symm_z,fake_adp-2*g)
#  ]
#  [(3,0,2+4/8)
#   Multiplicity 6*p304
#   ADPCorrelation(Alkane_symm_z,Alkane_symm_z,fake_adp-2*g)
#  ]

#  [(3,1,0+0/8)
#   Multiplicity 12*p310
#   ADPCorrelation(Alkane_symm_z,Alkane_symm_z,fake_adp-0*g)
#  ]
#  [(3,1,0+1/8)
#   Multiplicity 24*p311
#   ADPCorrelation(Alkane_symm_z,Alkane_symm_z,fake_adp-0*g)
#  ]
#  [(3,1,0+2/8)
#   Multiplicity 24*p312
#   ADPCorrelation(Alkane_symm_z,Alkane_symm_z,fake_adp-0*g)
#  ]
#  [(3,1,0+3/8)
#   Multiplicity 24*p313
#   ADPCorrelation(Alkane_symm_z,Alkane_symm_z,fake_adp-0*g)
#  ]
#  [(3,1,0+4/8)
#   Multiplicity 12*p314
#   ADPCorrelation(Alkane_symm_z,Alkane_symm_z,fake_adp-0*g)
#  ]
#  [(3,1,1+0/8)
#   Multiplicity 12*p310
#   ADPCorrelation(Alkane_symm_z,Alkane_symm_z,fake_adp-1*g)
#  ]
#  [(3,1,1+1/8)
#   Multiplicity 24*p311
#   ADPCorrelation(Alkane_symm_z,Alkane_symm_z,fake_adp-1*g)
#  ]
#  [(3,1,1+2/8)
#   Multiplicity 24*p312
#   ADPCorrelation(Alkane_symm_z,Alkane_symm_z,fake_adp-1*g)
#  ]
#  [(3,1,1+3/8)
#   Multiplicity 24*p313
#   ADPCorrelation(Alkane_symm_z,Alkane_symm_z,fake_adp-1*g)
#  ]
#  [(3,1,1+4/8)
#   Multiplicity 12*p314
#   ADPCorrelation(Alkane_symm_z,Alkane_symm_z,fake_adp-1*g)
#  ]
#  [(3,1,2+0/8)
#   Multiplicity 12*p310
#   ADPCorrelation(Alkane_symm_z,Alkane_symm_z,fake_adp-2*g)
#  ]
#  [(3,1,2+1/8)
#   Multiplicity 24*p311
#   ADPCorrelation(Alkane_symm_z,Alkane_symm_z,fake_adp-2*g)
#  ]
#  [(3,1,2+2/8)
#   Multiplicity 24*p312
#   ADPCorrelation(Alkane_symm_z,Alkane_symm_z,fake_adp-2*g)
#  ]
#  [(3,1,2+3/8)
#   Multiplicity 24*p313
#   ADPCorrelation(Alkane_symm_z,Alkane_symm_z,fake_adp-2*g)
#  ]
#  [(3,1,2+4/8)
#   Multiplicity 12*p314
#   ADPCorrelation(Alkane_symm_z,Alkane_symm_z,fake_adp-2*g)
#  ]

#the wall relaxation
#m1=1;

# [(0,0,0)
#   Multiplicity m0
#   SubstitutionalCorrelation(var,var1,0)
# ]
# [(0,0,1/8)
#   Multiplicity m1*2
#   SubstitutionalCorrelation(var,var1,0)
# ]
# [(0,0,2/8)
#   Multiplicity m2*2
#   SubstitutionalCorrelation(var,var1,0)
# ]
# [(0,0,3/8)
#   Multiplicity m3*2
#   SubstitutionalCorrelation(var,var1,0)
# ]
# [(0,0,4/8)
#   Multiplicity m4
#   SubstitutionalCorrelation(var,var1,0)
# ]

# [(1,0,0)
#   Multiplicity 6
#   SubstitutionalCorrelation(var,alkane_projected_displaced,0)
# ]

# [(1,0,4/8)
#   Multiplicity 6
#   SubstitutionalCorrelation(var,alkane_projected_displaced,1/2)
# ]

#[
#  SubstitutionalCorrelation(different_orientations,different_orientations,1/6)
#]

]

Print "Probabilities of neighbor (1,0) are " p100 " " p101 " " p102 " " p103
Print "Probabilities of neighbor (2,0) are " p200 " " p201 " " p202 " " p203
Print "Probabilities of neighbor (2,1) are " p210 " " p211 " " p212 " " p213
#Print "ms are " m0 " " m1 " " m2 " " m3