UT theoretical chemistry code forum

I think it's should be order1. That is the way how vasp write the site-projected dos.

Please check whether you have RWIGS and set NPAR=1 in your INCAR file, otherwise the code will not do site-projection.

Would you please send the cube file that has problem to twj916@mail.utexas.edu? I'll take a look at it.

Wenjie

We've updated bader again. Atomic volumes are added to the voronoi output. Please download the latest version and use:

bader -c voronoi CHGCAR

to get the voronoi output.

Hi, would you please send the charge file to twj916@mail.utexas.edu, so I can look into the problem. If the file is too large, please send me the link so that I can download it.

Would you please send the cube files that have problems to twj916@mail.utexas.edu? So that I can look into it and figure out what's going wrong. If the cube files are too large, please just give me a link that I can download the file.

The output of the voronoi analysis has been added to the code. Please download the new released version and the output will be printed on the screen after the analysis.

The purpose of the outer loop is to make sure we get the shortest distance in the code. This doesn't cause problem before. Would you please send your charge density file (CHGCAR or cube file) to me? So I can look into the problem. Thanks.

I think the unit used in VASP is number of electrons in each volume. Basically, it's the charge density at that grid point times the volume associated with one grid point.

Maybe it is because your calculation has been interrupted somehow and didn't finish. In the vasp code, the time to write the AECCAR0 and AECCAR1 is much earlier than the time to write AECCAR2. I think it only need the information from POTCAR to generate the AECCAR0 and AECCAR1. However, to write the...

The doslplot.pl already works for the spin-polarized calculation. But it only plots the "spin up + spin down" DOS. If you want the plot with only spin up or spin down DOS, you can open the DOS* file in software such as Excel or Origin. You can find the column for spin up data. For example,...

Hi, For the first question, DOS0 is the total DOS for the system. DOS1 to DOS 20 are the atomic projected DOS files for each atom. For the second one, if you use ispin=2 in your vasp calculation, there'll be one column for the spin up DOS and one for the spin down in your DOS* file. For the last one...

hi, i think you used the old version of doslanalyze.pl, which cannot deal with the spin case. You can try to download the new version.
I used you POSCAR and INCAR to calculate the DOS, and use the new doslanalyze.pl to analyze it. I found the d-band energy is about -1.1eV.

Now the doslanalyze.pl script can atomatically recognize whether it is a spin-polarized or non-polarized calculation. So the doslanalyze_p.pl script is no longer needed.

So does the doslplot.pl script.

Thanks for pointing out the bug. I've updated the code.