40 lines
877 B
Plaintext
40 lines
877 B
Plaintext
# Test case / example for fix electron/stopping
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# One fast atom, no other interactions.
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# Stopping only applied in a smaller box in the middle.
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#
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# Also uses fix dt/reset, as one should when energies are high
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# enough to require electronic stopping.
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units metal
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boundary p p p
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timestep 0.0001
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lattice fcc 1
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region rbox block -100 100 -100 100 -100 100
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region rsmallbox block -90 90 -90 90 -90 90
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create_box 1 rbox
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mass 1 28.0855
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create_atoms 1 single 0 0 0
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velocity all set 1120 1620 389
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pair_style zero 1
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pair_coeff * * 1
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fix fdt all dt/reset 1 NULL 0.001 0.1 emax 20.0
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fix fel all electron/stopping 1.0 Si.Si.elstop minneigh 0 region rsmallbox
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fix fnve all nve
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compute ek all ke/atom
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compute ektot all reduce sum c_ek
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thermo 100
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thermo_style custom step time dt f_fel c_ektot
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#dump mydump all custom 200 elstop.only.dump id x y z vx vy vz fx fy fz c_ek
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run 10000
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