UT theoretical chemistry code forum

Yes you can do this by using your ground state as a reference, from which the volumes are determined, and the excited state to add up the charge. To do this, use: bader -ref ground_state_density excited_state_density You can also use the -p atom_index or -p bader_index which will write a grid with a...

Something is clearly going wrong with the geometry; we would need to take a look at it to figure out what is going wrong.

But make sure that some other optimizer works, and that it's not a problem with the input files. Then, if you send the run to us, we'll see what's going wrong.

yes

This is just fine. All space is partitioned into atomic volumes so that a large amount of vacuum is being associated with the surface atoms. Although the volumes of the atomic regions are calculated, they are not necessarily relevant (as in your case).

v0.25c 09/25/08

Proper writing of cube files, thanks to Erik McNellis for the patch.

I don't know if there is a difference between CHG and AECCAR2; they may be the same. The reason to use the total charge as a reference system to define the Bader volumes, but then do the analysis only on the valance electrons is because of the cusp in charge density at the atomic cores. We found tha...

Oh, there may be a problem with the atomic coordinates, but maybe not. In the worst case, you can modify the header with the atomic coordinates so that they are the same in both files. But it also might just work as is. Perhaps you could let us know - if there is a problem, I'm sure it would not be ...

To get accurate numbers, you should use core charges. Instructions for doing this are here: http://theory.cm.utexas.edu/bader/vasp.php I see that your H atoms have no Bader charge, which indicates that the core charge around those H atoms is not reproduced in your valance charge density. I don't kno...

done

Ok, good to hear. I'll go through and clean up any other scripts that are broken in this way.

One fix should be to put your vtstscripts directory in your path. But we generally don't require this -- the scripts should reference each other using the path from which they are located. It doesn't look like this convention was followed in the nebmovie.pl script. If you are willing to help debug t...

You can minimize from two points displaced along the negative mode from the saddle point. The dimmins.pl script can be used to generate these configurations. Using a conservative optimizers (quick-min, for example) with a small MaxMove will give you more resolution along the path, if that's what you...

That's a bit strange since the nebbarrier.pl uses the dist.pl script to calculate the distances along the band (on line 50). Check if you are comparing POSCARS and/or CONTCAR files in the same way that the nebbarrier script is. Also, note that the distance between images 1 and 3 is the sum of distan...

v0.25b 08/07/08

Wenjie added printing the volume of the atomic volumes.

So you got the segfault with a small system (to avoid any memory problems) using a PAW potential? Also, check that you did a clean build of vasp. If you still have problems, you could take it up with the vasp folk -- the writing of core charges is standard in vasp now and does not involve our code.