Hello, everyone,
I am using the TAD method to search for possible NEB transition states. There are tow kind of output file in this calculation, the first is log.lammps that contain thermodynamic data during calculation, and the second is log.neb that contain NEB data(including total reaction coordinate and system potential energy during migration path).
I want to know the specific migration process and path, information about migration path is only indirectly obtain according to log.neb and lattice structure currently. Is there a way to output the TAD calculated migration energy corresponding to the migration process dump file so that I can see the specific migration process of the transition state each time it is executed?
Here is my input file:
units metal
boundary p p p
atom_style full
atom_modify map array
atom_modify sort 0 0.0
neigh_modify delay 0 every 1 check yes
# temperatures
variable tlo equal 300.0
variable thi equal 2400.0
# coordination number cutoff
variable r equal 2.835
# minimization parameters
variable etol equal 1.0e-5
variable ftol equal 1.0e-5
variable maxiter equal 100
variable maxeval equal 100
variable dmax equal 1.0e-1
read_data inters_3la.data
#Define atoms type
variable U equal 1
variable O equal 2
# set charges
set type $O charge -1.1104
set type $U charge 2.2208
velocity all create ${thi} 5287286 mom yes rot yes dist gaussian
# define interatomic potential via coulombic and embed_UO2.fs tabulation
kspace_style pppm 1.0e-5
variable SR_CUTOFF equal 11.0
pair_style hybrid/overlay coul/long ${SR_CUTOFF} eam/alloy
pair_coeff * * coul/long
pair_coeff * * eam/alloy CeThUNpPuAmCmO.eam.alloy U O
thermo 10
fix 1 all nve
fix 2 all langevin ${thi} ${thi} 0.1 48278
timestep 0.002
# equilibrate
run 1000
# Eliminate COM motion
velocity all zero linear
compute coord all coord/atom cutoff $r
compute patom all pe/atom
compute pe all reduce sum c_patom
compute satom all stress/atom NULL
compute str all reduce sum c_satom[1] c_satom[2] c_satom[3]
variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol)
thermo_style custom step temp pe c_pe press v_press
compute event all event/displace 1.0
unfix 1
unfix 2
fix 1 all nvt temp ${thi} ${thi} 0.1
tad 20000 50 ${tlo} ${thi} 0.05 1.0 event &
min ${etol} ${ftol} ${maxiter} ${maxeval} &
neb 0.0 0.01 200 200 20 neb_style fire neb_log log.neb