Search found 1973 matches

by graeme
Wed Mar 24, 2021 6:17 pm
Forum: Bader
Topic: How to visualize AtIndex.dat and BvIndex.dat?
Replies: 1
Views: 980

Re: How to visualize AtIndex.dat and BvIndex.dat?

Hi Mukesh,

If you change the name of the files to CHGCAR, you should be able to load them with any program that can load charge density files. VMD and Vesta are two possible options.
by graeme
Mon Mar 15, 2021 1:24 am
Forum: Bader
Topic: Not able to visualize atomic volumes
Replies: 2
Views: 1122

Re: Not able to visualize atomic volumes

Hi Silvio, I don't have a good answer for you in regards to plotting the surfaces of the Bader volumes superimposed upon the charge density. I get what you are after, and I can see why you want to show it that way, but I just don't know of any existing software that allows for that. If you can get V...
by graeme
Wed Mar 03, 2021 7:16 pm
Forum: VTSTTools
Topic: Problem in interpolation using nebmake.pl
Replies: 3
Views: 11707

Re: Problem in interpolation using nebmake.pl

Hi Mahesh, Unfortunately we do not have scripts for calculating effective masses. You really need the curvature of the bands to do this. Try looking into a code like phonopy to calculate the full band structures. That should give you the information that you need to calculate the effective masses of...
by graeme
Mon Feb 22, 2021 1:34 am
Forum: eOn
Topic: displace_listed_type_weight
Replies: 4
Views: 3401

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: 4
Views: 3401

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: 1319

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: 2745

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: 2745

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: 2745

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: 1154

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: 1587

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: 1587

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: 2745

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: 2541

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: 1287

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.