make USER-DIFFRACTION input example fully consistent with output and remove additional input file

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

examples/USER/diffraction/Output/BulkNi.in

-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