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Axel Kohlmeyer
2022-08-09 16:50:16 -04:00
parent 6eb51a68d9
commit 3a4a0078cd
4 changed files with 113 additions and 113 deletions
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6
examples/neb/in.neb.sivac
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@ -55,15 +55,15 @@ pair_coeff * * Si.sw Si
variable u uloop 20 variable u uloop 20
# only output atoms near vacancy
# initial minimization to relax vacancy # initial minimization to relax vacancy
displace_atoms all random 0.1 0.1 0.1 123456 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
# only output atoms near vacancy
#dump events vacneigh custom 1000 dump.neb.sivac.$u id type x y z #dump events vacneigh custom 1000 dump.neb.sivac.$u id type x y z
fix 1 all neb 1.0 fix 1 all neb 1.0