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Commit 9ed741e9 authored by sjplimp's avatar sjplimp
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13738 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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examples/USER/diffraction/BulkNi.in
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...@@ -20,12 +20,11 @@ compute XRD all xrd 1.541838 Ni 2Theta 40 80 c 2 2 2 LP 1 echo ...@@ -20,12 +20,11 @@ compute XRD all xrd 1.541838 Ni 2Theta 40 80 c 2 2 2 LP 1 echo
compute SAED all saed 0.0251 Ni Kmax 0.85 Zone 1 0 0 c 0.025 0.025 0.025 & compute SAED all saed 0.0251 Ni Kmax 0.85 Zone 1 0 0 c 0.025 0.025 0.025 &
dR_Ewald 0.05 echo manual dR_Ewald 0.05 echo manual
fix 1 all ave/histo 1 1 1 40 80 200 c_XRD[1] weights c_XRD[2] & fix 1 all ave/histo 1 1 1 40 80 200 c_XRD[1] c_XRD[2] &
mode vector file $A.hist.xrd mode vector file $A.hist.xrd
fix 2 all saed/vtk 1 1 1 c_SAED file $A_001.saed fix 2 all saed/vtk 1 1 1 c_SAED file $A_001.saed
dump 1 all custom 1 $A.dump id x y z dump 1 all custom 1 $A.dump id x y z
run 0 run 0
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