Search found 13 matches
- Tue Jul 18, 2017 9:29 am
- Forum: VTSTTools
- Topic: Rate constant calculation - electronic energy barrier or Gibbs energy barrier?
- Replies: 2
- Views: 12577
Re: Rate constant calculation - electronic energy barrier or Gibbs energy barrier?
I just wanted to let everyone know that I looked at all the equations in more detail and found out that you need to take only the electronic energy difference if you use the script or the equations from the JCP paper (which is from 2006, there was a typo in my previous post). These equations are equ...
- Tue May 30, 2017 10:14 am
- Forum: VTSTTools
- Topic: Rate constant calculation - electronic energy barrier or Gibbs energy barrier?
- Replies: 2
- Views: 12577
Rate constant calculation - electronic energy barrier or Gibbs energy barrier?
Dear Graeme and others at the UT, I was wondering: If I calculate the reaction rate with your dymrate.pl script (or by using the equations from your JCP 124, 044706 (2016) paper), do I use the electronic energy barrier or the Gibbs energy barrier? I have a system where Gibbs energy corrections are e...
- Wed Jan 25, 2017 2:12 pm
- Forum: VTSTTools
- Topic: NEB Energy fluctuating without trend towards convergence
- Replies: 8
- Views: 24612
Re: NEB Energy fluctuating without trend towards convergence
I have attached the vaspout file of one image in one of my calculations (LBFGS optimizer). I picked an image in a critical part of the potential energy curve. You see that energy and forces oscillate all the time, but the average energy goes down until it reaches convergence after approx. 1300 steps.
- Wed Jan 25, 2017 2:01 pm
- Forum: VTSTTools
- Topic: NEB Energy fluctuating without trend towards convergence
- Replies: 8
- Views: 24612
Re: NEB Energy fluctuating without trend towards convergence
To me, the initial LBFGS calculations looks fine, but is just far from convergence. I've had the experience that for complicated systems (and this one is complicated!), the NEB calculation can sometimes take up to 2000 steps to converge. I also see the spikes in energy every few dozen steps and I im...
- Thu Nov 17, 2016 2:36 pm
- Forum: VTSTTools
- Topic: Citation of VTSTTools
- Replies: 1
- Views: 10422
Citation of VTSTTools
Dear Graeme, How do you want the VTSTTools Package to be cited? Someone pointed out to me that the Climbing-image NEB and the LBFGS algorithm are not implemented in standard VASP and that I should give a reference for the addon. Is this okay? VTSTTools 3.1, Henkelman group, University of Texas, Aust...
- Wed Mar 04, 2015 9:48 am
- Forum: VTSTTools
- Topic: MEP determination by optimization starting from the TS
- Replies: 2
- Views: 10870
Re: MEP determination by optimization starting from the TS
Thanks, I will try that out and compare with the NEB interpolation
- Tue Mar 03, 2015 4:05 pm
- Forum: VTSTTools
- Topic: MEP determination by optimization starting from the TS
- Replies: 2
- Views: 10870
MEP determination by optimization starting from the TS
Dear Graeme and everybody else, this comment from the "ciNEB barrier plot not smooth" thread caught my attention: [quote="graeme"]Unless you really care about the path, I suggest continuing with the climbing image until you have a converged saddle. At that point, you can also min...
- Wed Jan 21, 2015 1:08 pm
- Forum: VTSTTools
- Topic: Issue with nebbarrier.pl if NEB doesn't start at a minimum
- Replies: 3
- Views: 9939
Re: Issue with nebbarrier.pl if NEB doesn't start at a minim
Hi Graeme,
this does indeed fix the problem! The sign of image 0 is changed and everything looks fine. Thank you so much!
this does indeed fix the problem! The sign of image 0 is changed and everything looks fine. Thank you so much!
- Tue Jan 20, 2015 2:00 pm
- Forum: VTSTTools
- Topic: Issue with nebbarrier.pl if NEB doesn't start at a minimum
- Replies: 3
- Views: 9939
Issue with nebbarrier.pl if NEB doesn't start at a minimum
Dear everybody, I'm investigating surface adsorption of molecules with NEB, so one end of the system is normally the molecule far away from the surface which is not a minimum. When using the nebresults.pl scripts from your (by the way, excellent) vtstscripts, I noticed that between image 0 and 1 the...
- Mon Nov 17, 2014 10:50 am
- Forum: VTSTTools
- Topic: VASP visualization
- Replies: 1
- Views: 8231
Re: VASP visualization
I would recommend VMD or VESTA.
VESTA is made for periodic systems, but I find it a bit fiddly. VMD is not perfect for periodic structures, but very intuitive to use and the pictures look better than in VESTA
VESTA is made for periodic systems, but I find it a bit fiddly. VMD is not perfect for periodic structures, but very intuitive to use and the pictures look better than in VESTA
- Fri Nov 07, 2014 1:38 pm
- Forum: VTSTTools
- Topic: Dimer method, difficult system
- Replies: 3
- Views: 10305
Re: Dimer method, difficult system
The problem disappeared when I used a slightly different starting geometry. So the problem isn't affecting me anymore although I would be curious what exactly it was
- Thu Oct 30, 2014 9:53 am
- Forum: VTSTTools
- Topic: Dimer method, difficult system
- Replies: 3
- Views: 10305
Re: Dimer method, difficult system
Alright, here it is. Thank you so much!
- Wed Oct 29, 2014 2:00 pm
- Forum: VTSTTools
- Topic: Dimer method, difficult system
- Replies: 3
- Views: 10305
Dimer method, difficult system
Hi everybody, I've recently started using the Dimer method and it worked perfectly for most systems, but in one case at one point significant rotation of the dimer stops although the torque is still higher than 1. I'm using ALGO = Normal and EDIFF = 1E-08 for high accuracy, increased DRotMax to 20 a...