UT theoretical chemistry code forum

Wait a sec. I just nicely and rapidly solved the problem that you posted and now you immediately post a different problem?!? No, take a minute to think about your calculation. With the frequencies that I sent, there are 6 zero-ish modes associated with translation and rotation. The others are vibrat...

Ok, I updated the tar file after writing to you - I realized that I did not update that.

The problem has to do with ISYM. In your calculation, vasp is detecting symmetry so that when you make a small displacement, it is zeroing the components of the force which break symmetry. Additionally, you have a tab instead of a space after your ISYM variable, so that even if you think you are set...

The most recent version of the VTST code is compatible with vasp.6.1.0. Note that I just recently made this update, so while we have not seen any problems, please let me know if you see any.

Try reducing the grid spacing using the NGXF, NGYF, and NGZF. Also try using the -b weight method.

I've updated the code to v1.04 with a bug fix for printing the Bader volumes.

I'm just not sure what you are asking for. I explained how to write the charge density in a Bader volume around a single atom. If you want to see a contour plot of the charge density inside that sphere, you can do that with a visualizer (see attached). But I don't really understand the words "draw c...

It's not clear to me how the vibrational modes were calculated. The modes in the VASPVIB.MOLF look a little strange in that they contain many zeros - were these calculated on a subset of coordinates? Anyway, frequency calculations at saddles do take some care. I would start by reducing the force in ...

I've been having trouble with the k221 dimer calculation using the gamma point saddle from the NEB. I'll try to figure out what's going on.

Nice to hear that the k221 NEB worked.

I get it. I was responding to what I thought was the larger question about how to plot a Bader volume. But yes, I see that we do have a bug in the code and I will try to fix it as soon as I can.

I did a conservative relaxation of the NEB for the charged system and it looks ok (attached). You really have to be careful with IBRION=1 / IOPT=1. For IOPT=1, it is very important to set the INVCURV variable sufficiently small so as to ensure stable optimization. In your case, forces were spiking a...

I ran the following: bader CHGCAR -ref CHGCAR_sum -p sum_atom 1 and the code prints an output file called BvAt_summed.dat, which contains the charge density only in the Bader volume around Atom 1. I read this as a CHGCAR file into VESTA, and you can then see the Bader volume around atom 1 (attached)...

Something is not right. If you post your CHGCAR and CHGCAR_sum files, I'll take a look. There does seem to be a problem with our code - it should not be printing files with strange file names.

I did my standard calculation for a problematic NEB and the results seem ok (attached). I used somewhat cheaper settings, which I think are appropriate for your system. In the first calculation (run1) I accidentally used built-in vasp CG because you specified this (IBRION=2) earlier in the INCAR fil...

you can do:
-p sel_atom 1,2,3
or
-p sel_atom 1-3
...
the term 'volume' means an atomic volume or a Bader volume. If you have core charge included, these should typically be identical.