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martok/xrd_mo.lmp

Created November 6, 2017 14:22
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xrd_mo.lmp
units metal
dimension 3
boundary p p p
atom_style atomic
timestep 0.001
variable min2th index 20
variable max2th index 90
lattice bcc 3.147
region box block 0 1 0 1 0 1 units lattice
create_box 1 box
create_atoms 1 region box
mass 1 95.95
pair_style none
atom_modify sort 0 0.0
compute XRD all xrd 1.541838 "Mo" 2Theta ${min2th} ${max2th} echo LP 1 c 1 1 1
fix 1 all ave/histo/weight 1 1 1 ${min2th} ${max2th} $((v_max2th-v_min2th)/0.1) c_XRD[1] c_XRD[2] mode vector file hist.xrd
run 0
unfix 1
uncompute XRD
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