UT theoretical chemistry code forum

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.

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...

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...

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...

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 = ...

Hi Sebastián,
The units of time are seconds and the rates are in 1/s.
Graeme

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...

I should note that I actually only checked vasp 6.1.x; I'll check 6.2 tonight.

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.

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...

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.

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.

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 ...

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...

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.