UT theoretical chemistry code forum

Dear All,

I can't find where I can ask this question. Sorry about I post this question in here.

Today, I first try to use "doslplot.pl" script.

But before I use that, I typed "split_dos" first. Then, I found lots of "DOSXX" files.

In my case, 20 atoms in ths unitcell, but the numbers are from 0 to 20. I think each files are corresponded to the each atom. Then , What's the DOS0 ?

The second questions is, can I get the DOS with different spin state (Partial DOS)? For example, I want to get the 3d up DOS and 3d down DOS separately.

The last question is, when we see the s or p orbital in the DOSCAR or OUTCAR file, I think they are total s and p orbital. Then, can we separate them?

I just start using VASP in thesedays. Please let me know about this.

Thanks,

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, in each atomic projected DOS file, there'll be columns for s, p and d orbitals separately.

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.

It seems to be that the dosplot script plots spin up DOS only, is that right Wenjie? If it is true, is there any scipt to plot spin up and down DOS in the same figure? Could you please upgrade it for spin-polarized calculation?

Thank you,

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, the spin up DOS for s orbital is in the second column. When you plot this column with the energy column data(the first column of the DOS* file), you'll get the plot only for spin up DOS.

I see, Thank you.