I have done the TS Searching job, and found the transition state, I started TS Confirmation job, then met this error: “Error in parameters file: problems parsing file for keyword TSSEARCH_METHOD”. Not sure what is the reason?
the error message is:
License checkout of MS_castep successful
Error in parameters file: problems parsing file for keyword TSSEARCH_METHOD
Abort(1) on node 0 (rank 0 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
node045
node045
node045
...
the .para file is:
task : TransitionStateSearch
comment : CASTEP calculation from BIOVIA Materials Studio 2023
xc_functional : PBE
spin_polarized : false
spin_orbit_coupling : false
opt_strategy : Default
page_wvfns : 0
cut_off_energy : 489.800000000000011
grid_scale : 1.500000000000000
fine_grid_scale : 1.500000000000000
finite_basis_corr : 0
elec_energy_tol : 2.000000000000000e-06
max_scf_cycles : 100
fix_occupancy : false
metals_method : dm
mixing_scheme : Pulay
mix_charge_amp : 0.500000000000000
mix_charge_gmax : 1.500000000000000
mix_history_length : 20
nextra_bands : 125
smearing_width : 0.100000000000000
num_dump_cycles : 0
tssearch_method : conNEB
tssearch_force_tol : 0.100000000000000
tssearch_disp_tol : 0.005000000000000
tssearch_energy_tol : 2.000000000000000e-05
tssearch_max_path_points : 10
geom_force_tol : 0.100000000000000
calculate_ELF : false
calculate_stress : false
popn_calculate : true
calculate_hirshfeld : true
calculate_densdiff : true
popn_bond_cutoff : 3.000000000000000
pdos_calculate_weights : false
Appreciate any help to solve this.
