-
Notifications
You must be signed in to change notification settings - Fork 125
New issue
Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.
By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.
Already on GitHub? Sign in to your account
Bug: Geometry Optimization Problem in Li1Si64 example #3002
Comments
Tried PW method in the advice of @kirk0830 ,BFGS will converge in 5 steps, CG will converge in 2 steps It seems to be a LCAO problem in relax ? Also, if turn of |
@QuantumMisaka Do you have more updates on this issue? |
no more now |
Hi, @QuantumMisaka, the bug in BFGS have been fixed in #3658 |
Describe the bug
In ABACUS Catalysis Practice Notebook:
https://nb.bohrium.dp.tech/detail/6316830243
The NEB example need to first do relax calculation for initial and final state
But for intial state in this example , when use CG method ,the force will be in flux:
And when use BFGS, the force will also fluctuate
and then break down:
But when use ASE-ABACUS to do optimization, force will normally converge
The related files:
initial_stru_opt.tar.gz
likely problem
#2974
Expected behavior
The geometry relax job should be normally done by ABACUS itself within 3 steps like ASE-ABACUS do
To Reproduce
Download example, run it by ABACUS
Environment
OMP_NUM_THREADS=16 mpirun -np 1 abacus
Additional Context
for
ase-abacus
, the optimization code is part of NEB code, so copy that and past here:Task list for Issue attackers
The text was updated successfully, but these errors were encountered: