Search found 25 matches

by gump_813
Fri Sep 18, 2009 5:28 pm
Forum: VTSTTools
Topic: two minima without transition state?
Replies: 3
Views: 8867

two minima without transition state?

Hi, is it possible that two local minima are not connected by any saddle point?
by gump_813
Fri Sep 18, 2009 2:49 pm
Forum: VTSTTools
Topic: metastable state vs. convergence speed
Replies: 2
Views: 6625

Re: metastable state vs. convergence speed

I mean the first, thank you.
by gump_813
Fri Sep 18, 2009 2:35 pm
Forum: VTSTTools
Topic: metastable state vs. convergence speed
Replies: 2
Views: 6625

metastable state vs. convergence speed

Hi, if a metastable state shows up in an NEB run, is it going to speed down the convergence?
if yes, any suggestions when doing such calculation?
Thank you.
by gump_813
Wed Sep 16, 2009 8:48 pm
Forum: VTSTTools
Topic: NEB converge problem
Replies: 2
Views: 7106

Re: NEB converge problem

Oh my god!!

Thank you for helping me out.

any other problems?
by gump_813
Wed Sep 16, 2009 8:35 pm
Forum: VTSTTools
Topic: NEB converge problem
Replies: 2
Views: 7106

NEB converge problem

Hi, I am running a NEB calculation on vasp about the O2 dissociation on Pt(111) surface. But the calculation can not converge, after 2 NEB steps, the force of the first image will increase dramatically due to the near distance between the O atoms. I use QM optimizer and set TIMESTEP to 0.01 which I ...
by gump_813
Sun May 03, 2009 1:53 am
Forum: VTSTTools
Topic: why min-mode following method works?
Replies: 6
Views: 11301

Re: why min-mode following method works?

Thank you for your instructive explanation. I understand now.
by gump_813
Sat May 02, 2009 7:03 am
Forum: VTSTTools
Topic: why min-mode following method works?
Replies: 6
Views: 11301

Re: why min-mode following method works?

how can a second lowest mode become the lowest mode,
if I keep rotational force normal to the lowest mode during the dimer rotation to find the second lowest mode?

by the way, don't you need some sleep, if you are in US?
by gump_813
Sat May 02, 2009 6:35 am
Forum: VTSTTools
Topic: why min-mode following method works?
Replies: 6
Views: 11301

Re: why min-mode following method works?

well, it makes sense. Thank you.
And if one follows the second lowest mode, when converge, is it a first-order saddle point?
by gump_813
Sat May 02, 2009 5:27 am
Forum: VTSTTools
Topic: why min-mode following method works?
Replies: 6
Views: 11301

why min-mode following method works?

Hi, everyone,

the dimer method is a min-mode following method for finding transition state.
but I don't understand why follow the local min curvature mode on PES will
lead to a saddle point? Can anyone give some hints on it?
by gump_813
Sat Mar 14, 2009 3:51 am
Forum: VTSTTools
Topic: some quation on CI-NEB usuage with vasp
Replies: 9
Views: 30743

Re: some quation on CI-NEB usuage with vasp

Hi, Admin, In the same spirit of climbing image, why not add some codes to determine the intermediate minimum and let it descend to the precise minimal location? I think it will help in some situations that researchers care about the configuration of the meta-stable state. A separate relaxation can ...