Sure, I've attached them to this post - though checking the calculation I used the CG instead of FIRE for the preliminary calculation. The issue with LBFGS is the same though.
Yeah, that's right - the forces on each free-to-move atom in the OUTCAR have converged to be lower than -EDIFFG (0.001 ...
Search found 2 matches
- Fri Feb 10, 2017 2:22 pm
- Forum: VTSTTools
- Topic: LBFGS Convergence Criterion
- Replies: 3
- Views: 14253
- Fri Feb 10, 2017 10:07 am
- Forum: VTSTTools
- Topic: LBFGS Convergence Criterion
- Replies: 3
- Views: 14253
LBFGS Convergence Criterion
Hello,
Does anybody know if there is a different convergence criterion when using LBFGS as the optimizer in a dimer calculation?
The reason I ask is as follows:
I have a calculation where I run a preliminary calculation with lowered plane wave kinetic energy, SCF tolerance and k-point sampling ...
Does anybody know if there is a different convergence criterion when using LBFGS as the optimizer in a dimer calculation?
The reason I ask is as follows:
I have a calculation where I run a preliminary calculation with lowered plane wave kinetic energy, SCF tolerance and k-point sampling ...