UT theoretical chemistry code forum

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...

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...

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.

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...

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...

Thanks, I will try that out and compare with the NEB interpolation

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...

Hi Graeme,

this does indeed fix the problem! The sign of image 0 is changed and everything looks fine. Thank you so much!

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...

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

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

Alright, here it is. Thank you so much!

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...