UT theoretical chemistry code forum

Yes.

Finally I fixed the problem. I think I had old versions of scripts. I have downloaded the newest version and now it is working.

Thank You so much for your help!

I do it, but the error still appears.

This what I am doing:

[salom@maginet dos]$ splitdos
The OUTCAR exists, we use it to get the Fermi level,
the RWIGS tag and the number of spins.
Fermi level: -3.7544
Unpolarized calculation
LORBIT = 11
WARNING: not completely test for vasp.4.*
Use at your own ...

Here they are attached.

They are DOSCAR CONTCAR INCAR and OUTCAR

Thank You.

Hi,

I am trying to calculate de d-band center using dosanalyze script from a VASP calculation of Rh55 nanoparticle. When I don't specify the atom number (dosanalyze.pl e=-7,3 d) the script works well with a warning (WARNING: For DOS0, ALL bands are analyzed), but since all atoms have to be analyzed ...