Search found 2258 matches
- Fri Sep 22, 2023 3:39 pm
- Forum: VTSTTools
- Topic: NEB calculation between previously converged images.
- Replies: 2
- Views: 14188
Re: NEB calculation between previously converged images.
Hi Emerick, I think the method is fine, but if your goal is to find the minimum energy pathway after you have a saddle (which it seems that you do) then there could be an easier way. What could be more efficient is to run 4 minimization calculations: 1. from your initial state to the minimum at 0.4 ...
Re: spline
I have to guess a little without seeing all the files, but I'm almost sure that I know what this issue is related to. The spline interpolation uses the force and energy for every pair of adjacent images along the path, as well as the distance between them. If there is a displacement along any soft m...
- Wed Sep 06, 2023 2:07 pm
- Forum: Bader
- Topic: Bader volumes too large?
- Replies: 1
- Views: 14073
Re: Bader volumes too large?
For cube files, the atomic volumes are in bohr^3.
- Tue Aug 29, 2023 4:36 pm
- Forum: VTSTTools
- Topic: NEB convergence problem
- Replies: 3
- Views: 15511
Re: NEB convergence problem
It looks fine to me. The max force is down to 0.02 eV/Ang and the barrier is dropping slowly but steadily. Just continue the run. There will be faster optimizers, but start by getting it to converge with your current settings and then you can try second order optimizers if you want to increase effic...
- Thu Aug 24, 2023 5:19 pm
- Forum: VTSTTools
- Topic: What vtstcode whould work with vasp6.2.1?
- Replies: 5
- Views: 16129
Re: What vtstcode whould work with vasp6.2.1?
Ok, great, and thanks for the feedback; I've added vtst-182 to a vtstcode6.2 directory.
- Thu Aug 24, 2023 4:19 pm
- Forum: Bader
- Topic: Bader charge analysis of adsorption on surface
- Replies: 1
- Views: 14076
Re: Bader charge analysis of adsorption on surface
that seems good to me
- Tue Aug 22, 2023 1:07 pm
- Forum: VTSTTools
- Topic: ZPE corrected Energy barrier calculations
- Replies: 1
- Views: 13665
Re: ZPE corrected Energy barrier calculations
I think that you are right. That ZPE script just calculates quantum harmonic corrections to TST, so zero or negative modes will lead to a divergence. If you can identify 3 translational modes at both the reactant and saddle, as well as (perhaps) 3 rotational modes, you can simply remove them and run...
- Sun Aug 20, 2023 10:43 pm
- Forum: VTSTTools
- Topic: What vtstcode whould work with vasp6.2.1?
- Replies: 5
- Views: 16129
Re: What vtstcode whould work with vasp6.2.1?
Don't use vtstcode6.4; use vtstcode6.1 (it is in our vtsttools download). That should work for vasp6.2, but if there are problems, I can send a specific version that will work.
Also, yes, here is v182:
Also, yes, here is v182:
- Sat Aug 19, 2023 11:02 pm
- Forum: VTSTTools
- Topic: What vtstcode whould work with vasp6.2.1?
- Replies: 5
- Views: 16129
Re: What vtstcode whould work with vasp6.2.1?
Ah no use the code in vtstcode6.1. If you have any problems, please let me know. We have changed the vtstcode version system so that it just matches the version of vasp.
But also, maybe just download vasp6.4 so that you have the latest version.
But also, maybe just download vasp6.4 so that you have the latest version.
- Sat Aug 19, 2023 3:02 pm
- Forum: Bader
- Topic: Version Information
- Replies: 36
- Views: 258491
Re: Version Information
v1.05 08/19/23
Proper reading of negative direct coordinates.
Proper reading of negative direct coordinates.
Re: CI-NEB
You can select degrees of freedom near the atoms that have moved in the reaction and look for convergence as you add more degrees of freedom. We have some scripts for this, such as dymseldisp.pl. Note that you can also combine dynamical matrix calculations with our code, and run any/all displacement...
- Fri Aug 11, 2023 4:40 am
- Forum: Bader
- Topic: Bader Installation Problem
- Replies: 1
- Views: 14126
Re: Bader Installation Problem
It is not building the binary because it can't find the associated libraries at the linking stage. Try removing the -static from the makefile; the static libraries might not be installed.
- Sat Aug 05, 2023 3:08 pm
- Forum: VTSTTools
- Topic: How to integrate CHGCAR values in Z-direction of a cell?
- Replies: 1
- Views: 14214
Re: How to integrate CHGCAR values in Z-direction of a cell?
It seems that we don't have a script for exactly this task. That said, it would be quite easy to modify one of our chg* scripts, which will allow you to read chgcar files, and then integrate over which ever dimensions that you want.
- Sat Aug 05, 2023 3:04 pm
- Forum: VTSTTools
- Topic: Error Compiling VTSTCODE for VASP 6.3.2 (No rule to make target `bfgs.f90', needed by `bfgs.o')
- Replies: 2
- Views: 14533
Re: Error Compiling VTSTCODE for VASP 6.3.2 (No rule to make target `bfgs.f90', needed by `bfgs.o')
Make sure that you have copied the source code from your vtstcode/vtstcode6.3 directory into your vasp.6.3.2/src directory. Also do a "make clean". If these steps don't work, please let me know.
- Tue Aug 01, 2023 3:40 pm
- Forum: VTSTTools
- Topic: Error with nebmovie.pl script
- Replies: 1
- Views: 13717
Re: Error with nebmovie.pl script
If you can post the files, I can take a look.