Search found 2252 matches

by graeme
Fri Mar 15, 2024 4:41 pm
Forum: Bader
Topic: Bader Charge Analysis Problem
Replies: 1
Views: 65

Re: Bader Charge Analysis Problem

if you can make the two charge density funds, I can take a look at the problem.

Note: actually include the AECCAR0 and AECCAR2 files.
by graeme
Mon Feb 26, 2024 8:19 pm
Forum: VTSTTools
Topic: VASP-MD velocities and VACF
Replies: 21
Views: 63730

Re: VASP-MD velocities and VACF

Temperatures and kinetic energy values are going to be controlled by a thermostat and so both values should fluctuate by Sqrt(N).
by graeme
Wed Feb 14, 2024 12:00 am
Forum: VTSTTools
Topic: Cores for NEB
Replies: 2
Views: 86

Re: Cores for NEB

either is fine
by graeme
Wed Feb 07, 2024 3:31 pm
Forum: VTSTTools
Topic: Force is not going below 0.1 eV/Å in my NEB calculation
Replies: 6
Views: 276

Re: Force is not going below 0.1 eV/Å in my NEB calculation

just get this to converge before you try anything more fancy. And check that you have the same settings in your NEB as compared to the endpoints - I see a disconcerting shift in the entire top layer between the neb images and the final structure.
by graeme
Wed Feb 07, 2024 1:55 pm
Forum: VTSTTools
Topic: Force is not going below 0.1 eV/Å in my NEB calculation
Replies: 6
Views: 276

Re: Force is not going below 0.1 eV/Å in my NEB calculation

It's converging - you just have a small timestep of 0.03. You can up to a value of 0.1 and continue the calculation.
by graeme
Wed Feb 07, 2024 12:17 am
Forum: VTSTTools
Topic: Force is not going below 0.1 eV/Å in my NEB calculation
Replies: 6
Views: 276

Re: Force is not going below 0.1 eV/Å in my NEB calculation

I don't see any OUTCARs - I need them to see what is going on.
by graeme
Thu Feb 01, 2024 12:51 am
Forum: VTSTTools
Topic: Error compiling vtstcode 6.4 for VASP 6.4.1
Replies: 8
Views: 6097

Re: Error compiling vtstcode 6.4 for VASP 6.4.1

ok, great
by graeme
Wed Jan 31, 2024 2:05 am
Forum: VTSTTools
Topic: Error compiling vtstcode 6.4 for VASP 6.4.1
Replies: 8
Views: 6097

Re: Error compiling vtstcode 6.4 for VASP 6.4.1

this line does not look good, in objects:

opt. o
by graeme
Tue Jan 30, 2024 8:48 pm
Forum: VTSTTools
Topic: Error compiling vtstcode 6.4 for VASP 6.4.1
Replies: 8
Views: 6097

Re: Error compiling vtstcode 6.4 for VASP 6.4.1

If you are stuck, you can send me a tar.gz file of the code (with your changes, so just zipped up as it is) and I can try to reproduce the error.
by graeme
Tue Jan 30, 2024 2:12 am
Forum: VTSTTools
Topic: No relaxation during CI-NEB calculation
Replies: 9
Views: 633

Re: No relaxation during CI-NEB calculation

Awesome, great to hear!
by graeme
Mon Jan 29, 2024 11:11 pm
Forum: VTSTTools
Topic: No relaxation during CI-NEB calculation
Replies: 9
Views: 633

Re: No relaxation during CI-NEB calculation

Ok, two more basic tests: make sure to do a "make clean" and be sure that the date of the binary is current. With no make clean, it could be doing nothing in the make processes, or if there was a problem with the build, there may be an old binary there which you are running.
by graeme
Mon Jan 29, 2024 10:18 pm
Forum: VTSTTools
Topic: No relaxation during CI-NEB calculation
Replies: 9
Views: 633

Re: No relaxation during CI-NEB calculation

It's a little hard to debug without seeing your environment, but my first guess would be that you are pointing to a vasp binary that is different from what you built. As you say, you can grep for VTST in your OUTCAR, and if it is not present, it did not include our code. I know this is basic, but yo...
by graeme
Mon Jan 29, 2024 8:07 pm
Forum: VTSTTools
Topic: No relaxation during CI-NEB calculation
Replies: 9
Views: 633

Re: No relaxation during CI-NEB calculation

It doesn't seem like you have our vtstcode linked into your vasp binary.
by graeme
Sat Jan 13, 2024 8:39 pm
Forum: VTSTTools
Topic: VASP-MD velocities and VACF
Replies: 21
Views: 63730

Re: VASP-MD velocities and VACF

I will need some more guidance about the actual problem here. Everything should be molar mass, and I believe that it is.
by graeme
Fri Dec 01, 2023 5:22 am
Forum: Bader
Topic: den2vasp.f90 does not work for 48 atom unit cell crystal
Replies: 1
Views: 4676

Re: den2vasp.f90 does not work for 48 atom unit cell crystal

You will have to contact the authors of the den2vasp code for help with this; we do not use castep and do not have the expertise to help debug this.