NEB calc won't converge with VASP minimizers, fails with VTST
Posted: Sat Sep 02, 2017 9:50 am
[attachment=0]FORUM.tar.bz2[/attachment]Hi there,
I am studying a strained system with NEB, using the VTST implementation.
When I use the vasp minimizer (IBRION =1 ) I can't get the forces down below my convergence criterion of 0.03 eV/A, so I thought I would see if the VTST minimizers would manage it. When I try them the forces in the system initially reduce, but then begin to increase, eventually ending up in a very unrealistic geometry.
(Actually the LBFGS run failed with the following error: internal ERROR: RSPHER: NONLR_S%LMMAX is wrong )
I was wondering if anyone had any thoughts on how to reduce the forces further (and even if the system will allow for it. My feeling is that it probably won't due to the strain, and in fact the max force is always on the atom that is in transition).
I have included the set-up and output and should anyone have the time and inclination to have a look I would be grateful for any bright ideas!!
Thanks!
[attachment=0]FORUM.tar.bz2[/attachment]
I am studying a strained system with NEB, using the VTST implementation.
When I use the vasp minimizer (IBRION =1 ) I can't get the forces down below my convergence criterion of 0.03 eV/A, so I thought I would see if the VTST minimizers would manage it. When I try them the forces in the system initially reduce, but then begin to increase, eventually ending up in a very unrealistic geometry.
(Actually the LBFGS run failed with the following error: internal ERROR: RSPHER: NONLR_S%LMMAX is wrong )
I was wondering if anyone had any thoughts on how to reduce the forces further (and even if the system will allow for it. My feeling is that it probably won't due to the strain, and in fact the max force is always on the atom that is in transition).
I have included the set-up and output and should anyone have the time and inclination to have a look I would be grateful for any bright ideas!!
Thanks!
[attachment=0]FORUM.tar.bz2[/attachment]