diff --git a/examples/USER/diffraction/BulkNi.in b/examples/USER/diffraction/BulkNi.in index 0fa9c1b74c2c41d9917d21b7167d4761403a2c2b..8315e57750b021c691ade481caccb1f727a44b3c 100644 --- a/examples/USER/diffraction/BulkNi.in +++ b/examples/USER/diffraction/BulkNi.in @@ -17,8 +17,9 @@ atom_modify sort 0 0 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 & - dR_Ewald 0.05 echo manual +compute SAED all saed 0.0251 Ni Kmax 0.85 & + Zone 0 0 0 c 0.025 0.025 0.025 & + dR_Ewald 0.01 echo manual fix 1 all ave/histo/weight 1 1 1 40 80 200 c_XRD[1] c_XRD[2] & mode vector file $A.hist.xrd diff --git a/examples/USER/diffraction/Output/BulkNi.in b/examples/USER/diffraction/Output/BulkNi.in deleted file mode 100644 index 8315e57750b021c691ade481caccb1f727a44b3c..0000000000000000000000000000000000000000 --- a/examples/USER/diffraction/Output/BulkNi.in +++ /dev/null @@ -1,35 +0,0 @@ -variable A string bulkNi -log $A.log - -boundary p p p - -units metal -timestep 0.001 - -lattice fcc 3.52 -region box block 0 20 0 20 0 20 -create_box 1 box -create_atoms 1 box - -pair_style none -mass * 58.71 -atom_modify sort 0 0 - -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 0 0 0 c 0.025 0.025 0.025 & - dR_Ewald 0.01 echo manual - -fix 1 all ave/histo/weight 1 1 1 40 80 200 c_XRD[1] c_XRD[2] & - mode vector file $A.hist.xrd - -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 -run 0 - -unfix 1 -unfix 2 -uncompute XRD -uncompute SAED