UT theoretical chemistry code forum

First of all, I would like to say thank you for VTSTTools author(s).

My quesions relating the LDOS and PDOS plot are follows:

1. Can I plot lm-decomposed DOSCAR using split_dos and dosplot.pl in vtsttools?
2. I would like to spherical angular-momentum projected DOS using the information written in the PROOUT file. Is there any method?

I appreciate for any helps in advance.

JJ

Hi,

I am not 100% sure I understand your questions. Are you looking to plot only the s, p, or d character of the band structure of the bulk or projected within the Wigner-Seitz radius of a single atom? If so:

doslplot.pl has the usage of <s, p, d, a> <atom numbers> where a is for all bands

To plot the d-band of a material, you would run 'doslplot.pl d 0' after having run split_dos

You can plot the s, p, or d character for the entire structure or as projected within the Wigner-Seitz radius as specified in your INCAR for each atom.

Does this help?

Thanks for your answer.

The DOSCAR file includes decomposed density of state in the case using LORBIT = 11, and then the DOSCAR file consists of 9 columns; energy, one s, three p, and five d atomic orbitals.
But, I can find only 4 columns in DOS"1"~DOS"N" file with split_dos script. So, I would like to know there is a modified version of split_dos and dosplot.pl.

And, second question is about the analysis of PDOS projected onto molecular orbitals or so-called COOP (crystal orbital overlap population) function. According to manual, this information is written into PROOUT file.

I appreciate for any helps in advance.

JJ

If you have not already done so, I would recommend just modifying the split_dos script yourself. If you are familiar with scripting, it should be fairly simple to do. The original script is set up to read only the first 4 columns of the DOSCAR file, under the assumption that the s, p, and d states are not subdivided into 1, 3, and 5 columns, respectively, but are instead given as totals in one column per orbital. It is, however, a relatively simple matter to change that so that it reads all ten columns instead of only the first 4. The place to make the change is about 3/4 of the way through the script, on one of the "awk" commands. If you need more details on this, let me know.

I will warn you, though, that making this change will not solve all of your problems because the doslplot.pl code is also written under the assumption that there are only 4 columns, and it will give you bogus results if you are not paying attention to what is really going on in the code. I'm new to this field so I don't know for sure, but it seems that this 10 column format is a relatively new feature of vasp, and these older scripts were not written to be able to interpret the new format. There is definitely a need for some updating.