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 ...