Created
November 6, 2017 14:22
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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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