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Commented out dump commands in input files, edited in.cascade_SiSi to read from /potentials/SiC.tersoff.zbl, and deleted Si.tersoff.zbl file

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jstewa
2020-09-24 16:21:51 -06:00
parent 808b8bf431
commit c997925584
2 changed files with 15 additions and 15 deletions
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14
examples/USER/misc/electron_stopping_fit/in.cascade_CuNb
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@ -1,6 +1,6 @@
# ***
# Example input for including electronic stopping effects using fix elec/drag
# Perfect Cu lattice with a single incident Nb atom - multiple species simulation
# Example input for including electronic stopping effects using fix electron/stopping/fit
# Cu lattice with a single incident Nb atom - multiple species simulation
# ***
units metal
@ -8,7 +8,7 @@ boundary p p p
lattice fcc 3.597
region box block -15 15 -15 15 -15 15
region box block -10 10 -10 10 -10 10
create_box 2 box
create_atoms 1 box
@ -28,11 +28,11 @@ fix 1 all nve
fix 2 all dt/reset 1 NULL 0.001 0.05 emax 10.0
fix 3 all electron/stopping/fit 3.49 1.8e-3 9.0e-8 7.57 4.2e-3 5.0e-8
thermo 20
thermo 10
thermo_style custom step dt time temp pe ke f_3
thermo_modify lost warn flush yes
dump 0 all custom 200 dump.pka_* id type x y z vx vy vz fx fy fz
dump_modify 0 first yes
#dump 0 all custom 25 dump.pka_* id type x y z vx vy vz fx fy fz
#dump_modify 0 first yes
run 2000
run 250

16
examples/USER/misc/electron_stopping_fit/in.cascade_SiSi
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@ -1,6 +1,6 @@
# ***
# Example input for including electronic stopping effects using fix elec/drag
# Perfect Si lattice with one primary knock-on atom (PKA) - single species simulation
# Example input for including electronic stopping effects using fix electron/stopping/fit
# Si lattice with one primary knock-on atom (PKA) - single species simulation
# ***
units metal
@ -8,12 +8,12 @@ boundary p p p
lattice diamond 5.431
region box block -15 15 -15 15 -15 15
region box block -10 10 -10 10 -10 10
create_box 1 box
create_atoms 1 box
pair_style tersoff/zbl
pair_coeff * * Si.tersoff.zbl Si
pair_coeff * * ../../../../potentials/SiC.tersoff.zbl Si
mass 1 28.0855
@ -26,11 +26,11 @@ fix 1 all nve
fix 2 all dt/reset 1 NULL 0.001 0.05 emax 10.0
fix 3 all electron/stopping/fit 4.63 3.3e-3 4.0e-8
thermo 20
thermo 10
thermo_style custom step dt time temp pe ke f_3
thermo_modify lost warn flush yes
dump 0 all custom 200 dump.pka_* id type x y z vx vy vz fx fy fz
dump_modify 0 first yes
#dump 0 all custom 25 dump.pka_* id type x y z vx vy vz fx fy fz
#dump_modify 0 first yes
run 2000
run 250