reduce neb_sort_tol to aviod problems

- It need consider for whether or not cancel this function
QuantumMisaka · Sep 27, 2024 · be1c83f · be1c83f
1 parent e947302
commit be1c83f
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Showing 9 changed files with 9 additions and 9 deletions.
diff --git 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
@@ -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
@@ -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
@@ -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
@@ -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
@@ -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
@@ -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
@@ -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
@@ -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