Search found 2256 matches
- Wed Sep 06, 2023 2:07 pm
- Forum: Bader
- Topic: Bader volumes too large?
- Replies: 1
- Views: 13947
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: 15371
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: 15968
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: 13968
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: 13535
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: 15968
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: 15968
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: 257923
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: 14023
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: 14078
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: 14412
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: 13586
Re: Error with nebmovie.pl script
If you can post the files, I can take a look.
- Tue Jul 04, 2023 5:08 pm
- Forum: VTSTTools
- Topic: Movies in .xyz format
- Replies: 9
- Views: 21592
Re: Movies in .xyz format
It looks like we have turned off writing of .xyz movies by default. There is a flag at the top of the script that can turn that back on. If I remember correctly, the issue is that the cell structure is written in POSCAR files but not (nessecarily) xyz files.
- Mon Jun 26, 2023 6:19 pm
- Forum: VTSTTools
- Topic: NEB convergence problem
- Replies: 3
- Views: 15371
Re: NEB convergence problem
The biggest problem is that you don't have our vtstcode linked into your vasp binary. You have appropriate settings for the VTST code, but as it is, you are telling vasp to do nothing (IBRION=3, POTIM=0), so there has been no relaxation from your initial path.