Search found 1970 matches

by graeme
Mon Feb 22, 2021 1:34 am
Forum: eOn
Topic: displace_listed_type_weight
Replies: 3
Views: 59

Re: displace_listed_type_weight

Sebastián, You have identified the Achilles heal of this simulation methodology. In many cases, when you follow the state-to-state dynamics, you find that there are low-barrier processes that occur (and should occur) even when you don't care about them. We have just a few ways to deal with this prob...
by graeme
Fri Feb 19, 2021 11:20 pm
Forum: eOn
Topic: displace_listed_type_weight
Replies: 3
Views: 59

Re: displace_listed_type_weight

Sebastián, Thank you very much for the note. I am always happy to hear about problems with our code so that we can fix them. In you case, a line was missed in our python 2->3 transition. If you go into the eon/eon directory and change line 269 in config.py to the following: self.disp_listed_types = ...
by graeme
Tue Feb 16, 2021 7:43 pm
Forum: eOn
Topic: eOn units
Replies: 1
Views: 452

Re: eOn units

Hi Sebastián,
The units of time are seconds and the rates are in 1/s.
Graeme
by graeme
Fri Feb 05, 2021 4:19 pm
Forum: VTSTTools
Topic: VASP 6.2 support
Replies: 6
Views: 868

Re: VASP 6.2 support

Ah, that makes perfect sense, thank you! We rely on the call of chain_init to allocate variables. I can't think why removing the conditional and always calling chain_init shouldn't work (that was the logic previously) but I'll take a closer look at this again. Again, really appreciate the heads up a...
by graeme
Fri Feb 05, 2021 12:31 am
Forum: VTSTTools
Topic: VASP 6.2 support
Replies: 6
Views: 868

Re: VASP 6.2 support

I should note that I actually only checked vasp 6.1.x; I'll check 6.2 tonight.
by graeme
Thu Feb 04, 2021 4:12 pm
Forum: VTSTTools
Topic: VASP 6.2 support
Replies: 6
Views: 868

Re: VASP 6.2 support

Very strange; that is not new code. I would be very interested to hear what you find.

If you get stuck, I can try to reproduce the error here.
by graeme
Thu Feb 04, 2021 12:14 am
Forum: VTSTTools
Topic: Is that possible to set up SPRING array for a NEB?
Replies: 2
Views: 188

Re: Is that possible to set up SPRING array for a NEB?

Many years ago we did play around with variable spring constants. Specifically, we had a spring constant that scaled with energy, so that the images near the saddle had a higher resolution. Another strategy we tried was a spring constant that scaled with curvature along the path. With the climbing i...
by graeme
Wed Feb 03, 2021 5:42 am
Forum: Bader
Topic: The calculated charge is quite different from the given ACF.dat in example
Replies: 3
Views: 303

Re: The calculated charge is quite different from the given ACF.dat in example

I'm not an expert at castep so you are on your own there. You can, however, do the analysis on the total charge density, it is just typically hard to converge because of the charge density cusps at the atomic centers.
by graeme
Wed Feb 03, 2021 3:20 am
Forum: Bader
Topic: The calculated charge is quite different from the given ACF.dat in example
Replies: 3
Views: 303

Re: The calculated charge is quite different from the given ACF.dat in example

Make sure that you are doing the partitioning on the total charge density (CHGCAR_sum) and the integration on the valance charge (CHGCAR). The appropriate command is:

bader CHGCAR -ref CHGCAR_sum

This should reproduce the results in the ACF.dat file.
by graeme
Tue Feb 02, 2021 3:42 pm
Forum: VTSTTools
Topic: VASP 6.2 support
Replies: 6
Views: 868

Re: VASP 6.2 support

Hi Adam, First, great to hear from you! We have not had any trouble with VTST and vasp 6.2 but I am eager to hear if anyone else does. Maybe start by greping the OUTCAR for VTST to see if the code was linked in. If not, there is likely a problem with how it was built. If you see a VTST statement in ...
by graeme
Thu Jan 28, 2021 9:23 pm
Forum: VTSTTools
Topic: Problems with VASP (Computational Materials)
Replies: 0
Views: 588

Re: Problems with VASP (Computational Materials)

Looking at the structural change is a good idea. The xyz program that you mention is in our tsase package, and would need to be installed in your python distribution for that to work. I would suggest looking at the CONTCAR (the final configuration) as compared to the POSCAR (the initial configuratio...
by graeme
Wed Jan 27, 2021 4:01 pm
Forum: Bader
Topic: Bader charge on each atom is different?
Replies: 1
Views: 299

Re: Bader charge on each atom is different?

If you can make your charge density files available to me, I can take a look.

Also, try adding the "-b weight" flag to see if that improves the precision of the calculations.
by graeme
Sat Jan 23, 2021 5:22 pm
Forum: eOn
Topic: Problems with Lammps and potential files
Replies: 3
Views: 508

Re: Problems with Lammps and potential files

Great to hear that the problem was resolved. We do indeed need to add quite a bit of documentation.
by graeme
Fri Jan 22, 2021 6:36 pm
Forum: eOn
Topic: Problems with Lammps and potential files
Replies: 3
Views: 508

Re: Problems with Lammps and potential files

Hi Sebastian, I think I would need to see the Fe.eam.alloy file, or better a .tar.gz file of the entire calculation, to debug this. But do check to see if this work in lammps directly. This reading of the lammps input file is done entirely in the lammps code, not in the eon code, and so I expect the...
by graeme
Tue Jan 12, 2021 11:17 pm
Forum: VTSTTools
Topic: What is considered a low frequency mode?
Replies: 2
Views: 552

Re: What is considered a low frequency mode?

This is a good question, but one that I feel is a little difficult to answer. The reason that it is difficult is that it depends upon what information you want to extract from the frequencies. It is also a little complicated because it can depend upon if you have frozen atoms in the system. In the c...