UT theoretical chemistry code forum

could this be an incurv problem? [quote="kai"]I restarted my LBFGS calculation form the preconverged calculation again, using ediff=1e-5 the results are even worse when hitting the wall time Forces and Energy: 0 0.00000000 -725.25933600 0.00000000 1 0.46813500 -724.96625800 0.29307800 2 1....

[quote="graeme"]It could be the accuracy of the force. The easiest way to know is to try it. You might could try lowering INVCURV if that doesn't work. I don't quite understand the last question. You can set the accuracy of the force and the force criteria separately for a saddle point sea...

i think u might have a metastable state here. try to do single geometry calculation using image 1

i think u r not using the austin versioned climbing neb

I restarted my LBFGS calculation form the preconverged calculation again, using ediff=1e-5 the results are even worse when hitting the wall time Forces and Energy: 0 0.00000000 -725.25933600 0.00000000 1 0.46813500 -724.96625800 0.29307800 2 1.80882300 -721.90748700 3.35184900 3 1.79383400 -724.3797...

I put this post as a follow up of my initial one; but it appears to deserve a separate one itself. Sorry about the redundancy . I did a comparable clibming NEB calculation using both LBFGS and Quasi Newton calculation with 9 images. All images have already been pre-converged to 0.1 ev/Angtrom level ...

[quote="graeme"]The second order optimizers (CG and LBFGS) are generally more efficient than a first order optimizer such as quick-min. There are two cases in which this is not true (1) when the force are very high and the system is far from a harmonic region and (2) very close to the mini...

I did a comparable clibming NEB calculation using both LBFGS and Quasi Newton calculation with 9 images. All images have already been pre-converged to 0.1 ev/Angtrom level before these two calculations started, aiming at a force at 0.05 ev/angstrom. My question lies at the fact how to use LBGFGS bet...

thx, prof. graeme, i will look at the result more carefully once the calculation is done...or hitting the wall time...

i think u need to put all scripts together since they call each other

Dear all, I am trying to use the LBFGS optimizer to do a climbing NEB calculation, in hope of getting a better convergence, ie 0.05 ev/A; all the images have been pre converged to 0.1 ev/A using the quasi-Newton built in the original vasp4.6. The calculation is still running; but the energies so far...