Hi, I have changed the calculator to QuantumEspresso and have been trying to run the calculations, which some of them got converged and some of them did not.
Those that failed to get converged gives me this error.
Traceback (most recent call last):
File "/oscar/data/IRC_test/HCO/rr2/relax.py", line 73, in
opt.run(fmax=1.0, steps=1000, direction='forward')
File "/users/ykim219/.local/lib/python3.9/site-packages/sella/optimize/irc.py", line 101, in run
for converged in self.irun(fmax, fmax_inner, steps, direction):
File "/oscar/data/Research/Source_files/ase/ase_3.22.1/ase/optimize/optimize.py", line 135, in irun
self.step()
File "/users/ykim219/.local/lib/python3.9/site-packages/sella/optimize/irc.py", line 138, in step
raise IRCInnerLoopConvergenceFailure
sella.optimize.irc.IRCInnerLoopConvergenceFailure
I'm wondering if this is the problem with my initial TS guess file obtained by Sella or coming from somewhere else.
Do you have any ideas?
Hi, I have changed the calculator to QuantumEspresso and have been trying to run the calculations, which some of them got converged and some of them did not. Those that failed to get converged gives me this error.
Traceback (most recent call last): File "/oscar/data/IRC_test/HCO/rr2/relax.py", line 73, in
opt.run(fmax=1.0, steps=1000, direction='forward')
File "/users/ykim219/.local/lib/python3.9/site-packages/sella/optimize/irc.py", line 101, in run
for converged in self.irun(fmax, fmax_inner, steps, direction):
File "/oscar/data/Research/Source_files/ase/ase_3.22.1/ase/optimize/optimize.py", line 135, in irun
self.step()
File "/users/ykim219/.local/lib/python3.9/site-packages/sella/optimize/irc.py", line 138, in step
raise IRCInnerLoopConvergenceFailure
sella.optimize.irc.IRCInnerLoopConvergenceFailure
I'm wondering if this is the problem with my initial TS guess file obtained by Sella or coming from somewhere else. Do you have any ideas?
Thank you.