Hello,
I am trying to use the NEB method on LiAL5O8.
It is an ordered compound and I am using the core shell model to describe the potential.
Now when I am doing NEB, I am deleting one of the Aluminium atoms and then moving a neighboring Lithium atom to the position of the vacancy. However, I am getting an error that says,
ERROR on proc 0: Bond atoms 541 542 missing on proc 0 at step 1431 (src/src/ntopo_bond_all.cpp:60)
Is this because there is a charge imbalance after deleting the Aluminum? I am not sure how to resolve this. Kindly advise me on how to proceed.
units metal
boundary p p p
dimension 3
shell mkdir xyz
atom_modify map array
atom_modify sort 0 0.0
variable mytemp equal 100
------------------- Configuration ---------------------
atom_style full
fix csinfo all property/atom i_CSID
read_data small.lmp fix csinfo NULL CS-Info
group cores type 1 2 3
group shells type 4
-------------------- FORCE FIELDS ----------------------
pair_style buck/coul/long/cs 10 12
pair_coeff * * 0.0 1.000 0.00
pair_coeff 1 4 632.1018 0.2906 0.00 #12 #Li core O shell
pair_coeff 2 4 1109.92381 0.31540 0.00 #10 #Al core O shell
pair_coeff 4 4 12420.5 0.2215 29.07 #25 #O shell O shell
bond_style harmonic
bond_coeff 1 31.0 0.0
kspace_style ewald 2.0e-3
min_style fire
thermo 100
thermo_style custom step pe pxx pyy pzz pxy pxz pyz lx ly lz temp
minimize 1e-10 1e-10 10000 10000
#--------------------------- run NEB -----------------------------------
reset_timestep 0
fix 1 all neb 10.0
dump 1 all xyz 10000 MEP.xyz
timestep 0.0001
min_style fire
neb 0.0 0.001 1000 1000 100 final finial.data
Is my method of creating the vacancy incorrect?
Sincerely,
Ankit