Search found 25 matches
- 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?
- 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.
- 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.
if yes, any suggestions when doing such calculation?
Thank you.
- 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?
Thank you for helping me out.
any other problems?
- 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 ...
- 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.
- 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?
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?
- 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?
And if one follows the second lowest mode, when converge, is it a first-order saddle point?
- 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?
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?
- 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 ...