Search found 5 matches

by olderandcolder
Sun Sep 03, 2017 9:54 am
Forum: VTSTTools
Topic: NEB calc won't converge with VASP minimizers, fails with VTST
Replies: 2
Views: 10971

Re: NEB calc won't converge with VASP minimizers, fails with VTST

Hi Graeme, Firstly thanks very much for taking the time to have a look. My start and end points were more or less iso-energetic - maybe you have looked at the final energy resulting from my attempts to optimise using the VTST optimisers ( though the same happens with the vasp IBRION = 3 optimiser), ...
by olderandcolder
Sat Sep 02, 2017 9:50 am
Forum: VTSTTools
Topic: NEB calc won't converge with VASP minimizers, fails with VTST
Replies: 2
Views: 10971

NEB calc won't converge with VASP minimizers, fails with VTST

[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 ...
by olderandcolder
Wed Aug 09, 2017 9:04 am
Forum: VTSTTools
Topic: NEB calc doesn't stop when convergence reached,
Replies: 3
Views: 11252

Re: NEB calc doesn't stop when convergence reached,

Thank you for your reply. As suggested I have switched to a force-based convergence criterion. I have seen in another thread that you have said: "The true forces on the NEB images will not, in general, drop below EDIFFG. Remember, the images along a minimum energy path climb up over a barrier. ...
by olderandcolder
Wed Aug 02, 2017 9:29 am
Forum: VTSTTools
Topic: NEB calc doesn't stop when convergence reached,
Replies: 3
Views: 11252

NEB calc doesn't stop when convergence reached,

Hi There, I am performing a CI-NEB calculation. I have set EDIFFG = 1E-05 but when the ionic convergence in energy goes below this value the calculation does not stop: e.g: 1 F= -.44618348E+03 E0= -.44618348E+03 d E =-.446183E+03 2 F= -.44618353E+03 E0= -.44618353E+03 d E =-.468724E-04 3 F= -.446183...
by olderandcolder
Thu Sep 12, 2013 4:24 am
Forum: VTSTTools
Topic: FIRE Implementation
Replies: 0
Views: 12145

FIRE Implementation

HI there, I have implemented the fire algorithm in a code other than VASP, following closely that implementation. After performing a relaxation, and obtaining a relaxed structure, if I restart the job from this relaxed structure the forces increase fairly significantly. I cannot understand why this ...