Search found 2255 matches

by graeme
Tue Aug 29, 2023 4:36 pm
Forum: VTSTTools
Topic: NEB convergence problem
Replies: 3
Views: 4338

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...
by graeme
Thu Aug 24, 2023 5:19 pm
Forum: VTSTTools
Topic: What vtstcode whould work with vasp6.2.1?
Replies: 5
Views: 4389

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.
by graeme
Thu Aug 24, 2023 4:19 pm
Forum: Bader
Topic: Bader charge analysis of adsorption on surface
Replies: 1
Views: 3319

Re: Bader charge analysis of adsorption on surface

that seems good to me
by graeme
Tue Aug 22, 2023 1:07 pm
Forum: VTSTTools
Topic: ZPE corrected Energy barrier calculations
Replies: 1
Views: 3145

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...
by graeme
Sun Aug 20, 2023 10:43 pm
Forum: VTSTTools
Topic: What vtstcode whould work with vasp6.2.1?
Replies: 5
Views: 4389

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:
vtstcode-182.tgz
(155.4 KiB) Downloaded 290 times
by graeme
Sat Aug 19, 2023 11:02 pm
Forum: VTSTTools
Topic: What vtstcode whould work with vasp6.2.1?
Replies: 5
Views: 4389

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.
by graeme
Sat Aug 19, 2023 3:02 pm
Forum: Bader
Topic: Version Information
Replies: 36
Views: 224691

Re: Version Information

v1.05 08/19/23

Proper reading of negative direct coordinates.
by graeme
Fri Aug 18, 2023 6:49 pm
Forum: VTSTTools
Topic: CI-NEB
Replies: 1
Views: 3360

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...
by graeme
Fri Aug 11, 2023 4:40 am
Forum: Bader
Topic: Bader Installation Problem
Replies: 1
Views: 3466

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.
by graeme
Sat Aug 05, 2023 3:08 pm
Forum: VTSTTools
Topic: How to integrate CHGCAR values in Z-direction of a cell?
Replies: 1
Views: 3639

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.
by graeme
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: 3739

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.
by graeme
Tue Aug 01, 2023 3:40 pm
Forum: VTSTTools
Topic: Error with nebmovie.pl script
Replies: 1
Views: 3408

Re: Error with nebmovie.pl script

If you can post the files, I can take a look.
by graeme
Tue Jul 04, 2023 5:08 pm
Forum: VTSTTools
Topic: Movies in .xyz format
Replies: 9
Views: 8352

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.
by graeme
Mon Jun 26, 2023 6:19 pm
Forum: VTSTTools
Topic: NEB convergence problem
Replies: 3
Views: 4338

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.
by graeme
Fri Jun 23, 2023 3:15 pm
Forum: VTSTTools
Topic: While linking VTST with Vasp got Syntax error, found IDENTIFIER 'TSIF'
Replies: 1
Views: 5506

Re: While linking VTST with Vasp got Syntax error, found IDENTIFIER 'TSIF'

I'm guessing here, but you might need the TSIF ... on the next line as in: CALL CHAIN_FORCE(T_INFO%NIONS,DYN%POSION,TOTEN,TIFOR, & TSIF,LATT_CUR%A,LATT_CUR%B,IO%IU6) rather than CALL CHAIN_FORCE(T_INFO%NIONS,DYN%POSION,TOTEN,TIFOR, & TSIF,LATT_CUR%A,LATT_CUR%B,IO%IU6) also make sure to do a ...