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remove min style fire/old

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This commit is contained in:
Axel Kohlmeyer
2023-01-11 07:33:16 -05:00
parent f5a8a0c398
commit 0104824727
37 changed files with 541 additions and 1541 deletions
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18
examples/fire/in.neb.sivac.fire_mod
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@ -5,7 +5,7 @@ units metal
atom_style atomic
atom_modify map array
boundary p p p
atom_modify sort 0 0.0
atom_modify sort 0 0.0
# coordination number cutoff
@ -53,7 +53,7 @@ pair_coeff * * Si.sw Si
# set up neb run
variable u uloop 20
variable u uloop 20
# only output atoms near vacancy
@ -62,17 +62,17 @@ variable u uloop 20
# initial minimization to relax vacancy
displace_atoms all random 0.1 0.1 0.1 123456
minimize 1.0e-6 1.0e-4 1000 10000
minimize 1.0e-6 1.0e-4 1000 10000
reset_timestep 0
reset_timestep 0
fix 1 all neb 1.0
fix 1 all neb 1.0
thermo 100
thermo 100
# run NEB for 2000 steps or to force tolerance
timestep 0.01
min_style fire
min_modify integrator verlet
neb 0.0 0.01 100 100 10 final final.sivac
min_style fire
min_modify integrator verlet
neb 0.0 0.01 100 100 10 final final.sivac