diff --git a/ase-dp/neb2dimer_dp.py b/ase-dp/neb2dimer_dp.py index 9842f44..a299278 100644 --- a/ase-dp/neb2dimer_dp.py +++ b/ase-dp/neb2dimer_dp.py @@ -41,7 +41,7 @@ # developer only os.environ['OMP_NUM_THREADS'] = "omp" -neb_sort_tol = 1 +neb_sort_tol = 0.5 # set 0 to shut down step_before_TS = 1 step_after_TS = 1 norm_vector = 0.01 diff --git a/ase-dp/neb2sella_dp.py b/ase-dp/neb2sella_dp.py index cb2e4b1..518282d 100644 --- a/ase-dp/neb2sella_dp.py +++ b/ase-dp/neb2sella_dp.py @@ -40,7 +40,7 @@ # developer only sella_eta = 0.0002 # 1e-3 ~ 1e-4 -neb_sort_tol = 1 +neb_sort_tol = 0.5 # set 0 to shut down os.environ['OMP_NUM_THREADS'] = "omp" # reading part diff --git a/dimer/neb2dimer_abacus.py b/dimer/neb2dimer_abacus.py index 86e347d..fe6bb43 100644 --- a/dimer/neb2dimer_abacus.py +++ b/dimer/neb2dimer_abacus.py @@ -93,7 +93,7 @@ step_before_TS = 1 step_after_TS = 1 norm_vector = 0.01 -neb_sort_tol = 1 +neb_sort_tol = 0.5 # set 0 to shut down profile = AbacusProfile(f'mpirun -np {mpi} {abacus}') diff --git a/examples/CO-Pt111/neb2dimer/neb2dimer_abacus.py b/examples/CO-Pt111/neb2dimer/neb2dimer_abacus.py index 863d1b2..0954d57 100644 --- a/examples/CO-Pt111/neb2dimer/neb2dimer_abacus.py +++ b/examples/CO-Pt111/neb2dimer/neb2dimer_abacus.py @@ -87,7 +87,7 @@ step_before_TS = 1 step_after_TS = 1 norm_vector = 0.01 -neb_sort_tol = 1 +neb_sort_tol = 0.5 # set 0 to shut down scale_sigma = 1.0 profile = AbacusProfile(f'mpirun -np {mpi} {abacus}') diff --git a/examples/CO-Pt111/neb2sella/neb2sella_abacus.py b/examples/CO-Pt111/neb2sella/neb2sella_abacus.py index 283e31b..4cb0e4b 100644 --- a/examples/CO-Pt111/neb2sella/neb2sella_abacus.py +++ b/examples/CO-Pt111/neb2sella/neb2sella_abacus.py @@ -82,7 +82,7 @@ # developers only -neb_sort_tol = 1 +neb_sort_tol = 0.5 # set 0 to shut down sella_eta = 0.002 scale_sigma = 1.0 diff --git a/examples/Cy-Pt@graphene/neb2sella/neb2sella_abacus.py b/examples/Cy-Pt@graphene/neb2sella/neb2sella_abacus.py index cfaa983..bfee3d8 100644 --- a/examples/Cy-Pt@graphene/neb2sella/neb2sella_abacus.py +++ b/examples/Cy-Pt@graphene/neb2sella/neb2sella_abacus.py @@ -82,7 +82,7 @@ # developers only -neb_sort_tol = 1 +neb_sort_tol = 0.5 # set 0 to shut down sella_eta = 0.002 scale_sigma = 1.0 diff --git a/examples/H2-Au111/neb2dimer/neb2dimer_abacus.py b/examples/H2-Au111/neb2dimer/neb2dimer_abacus.py index f02103b..0cf7cd1 100644 --- a/examples/H2-Au111/neb2dimer/neb2dimer_abacus.py +++ b/examples/H2-Au111/neb2dimer/neb2dimer_abacus.py @@ -85,7 +85,7 @@ step_before_TS = 1 step_after_TS = 1 norm_vector = 0.01 -neb_sort_tol = 1 +neb_sort_tol = 0.5 # set 0 to shut down scale_sigma = 1.0 profile = AbacusProfile(f'mpirun -np {mpi} {abacus}') diff --git a/examples/H2-Au111/neb2sella/neb2sella_abacus.py b/examples/H2-Au111/neb2sella/neb2sella_abacus.py index 1379f06..d14d953 100644 --- a/examples/H2-Au111/neb2sella/neb2sella_abacus.py +++ b/examples/H2-Au111/neb2sella/neb2sella_abacus.py @@ -80,7 +80,7 @@ # developers only -neb_sort_tol = 1 +neb_sort_tol = 0.5 # set 0 to shut down sella_eta = 0.002 scale_sigma = 1.0 diff --git a/sella/neb2sella_abacus.py b/sella/neb2sella_abacus.py index 25abdc7..d737e58 100644 --- a/sella/neb2sella_abacus.py +++ b/sella/neb2sella_abacus.py @@ -84,7 +84,7 @@ # developers only -neb_sort_tol = 1 +neb_sort_tol = 0.5 # set 0 to shut down sella_eta = 0.005 # 0.002 ~ 0.01 scale_sigma = 1.0