UT theoretical chemistry code forum

IOPT should be an integer; I see it set as 0.2 in your INCAR.

Ah, yes, I see what you mean! Ok, I have no idea what the code will do if the atoms in the CHGCAR being analyzed and the reference are different - I just never considered that as a possibility. Ideally our code should flag that as an error and not allow it, but again, I just didn't think about that ...

The way that you have described how you are determining atomic spins looks correct to me. The atomic volumes should only depend upon the CHGCAR_sum file and not the CHGCAR_spin. Maybe double check the test where you found this was not the case. If you are pretty sure of your result, I would like to ...

If you increase your grid density, you should see linear convergence in the Bader charges. If you use the -b weight method of Trinkle you should see quadratic convergence.

I can't make any sense of just a list of frequencies. If you tar.gz the calculation, I might be able to say something useful.

Let's forget about the solid state optimization for now - it is not important. So I'm not sure that we are on the same page in terms of how the calculation is done. My suggestion is to find a cell geometry that you are happy with and then fix it - just the cell parameters, not the atoms. Now you can...

Well, I have no information about the system and so I can't say much. Typically, if you relax all of the atoms then you should have positive frequencies, however, if you have all atoms free and you have a nice set of positive frequencies and those three near-zero frequencies, they could correspond t...

I would suggest checking both convergence of the structure and the frequencies as a function of sigma. So what I mean by that is to reduce sigma, re-optimize and then recalculate frequencies and check for convergence. But this is not typically a difficult parameter to converge - as long as you see o...

I'm not sure that I entirely understand the question. There is no sense to an NEB calculation when all the atoms are fixed (with a very small caveat that it is possible to do a solid state optimization of the cell with atoms fixed in relative coordinates). You certainly can have fixed atoms in an NE...

First thank you for the note - it is great to have feedback! I think that the instructions for vasp.6.4 are correct. I recently built vasp across quite a few different machines including both for cpu and gpu. Currently, dynamic.F is not being linked in and so does not need to be in the object list. ...

no, just run nebmake.py in the same way that you would nebmake.pl - it will apply the IDPP

Yes, but you may need to set MaxMove to a smallish value to keep the initial steps in the optimization stable.

But better would be to use the nebmake.py script, which will apply the IDPP method and try to keep the bond lengths more constant in your initial band.

You need to reorder the atoms between your initial and final states so that only one atom is moving, rather than half of them.

it looks reasonable

ok, so use those endpoints.