DOS for Specific Group of Atoms

[vimal]

Dear All,

I am wondering how i should do the following in VASP.

I have 100 atoms, and wish to plot Density of states of only certain atoms.
(i.e. i need two DOS, one for atoms 1-50, and other for 50-100).

I know to get the Total DOS for all atoms using p4vasp,
but i do not know, how to work on this.

I am wondering how i could do this in VTSTscripts or any other tools avaialble.
Your suggestions are welcome and i thank you all in advance.

Jeyavimal

[graeme]

The dosanalyze.pl script allows you to specify a set of atoms over which the local DOS is calculated.

[vimal]

Dear Graeme,

Many thanks for your reply.

I used the dosanalyze script as follows

Step :1
~/vtstscripts/split_dos
which created a DOS file for each atom

Step:2
~/vtstscripts/dosanalyze.pl a 5,6
(by this command, i wish to plot the summed DOS for atom 5, 6).

I get something like this.

------------------------------
WARNING: band center has shifted by more than 10% compared to full integrated range

Total States: 263.84387368
Average Energy (band center): -18.8643453614152

Width at quarter-height: 0.666
Lower energy cutoff: -20.00520000
Upper energy cutoff: -17.00520000
Standard Deviation: 0.834251333964241
-----------------------------------

This is the only message i see from the script,
and i don't fine any files updated, nor created.

Therefore, my question now is
1) whether i am using the script in a right way
2) If so, where should i see for the Summed DOS for atom 5, 6.

Your help would be really appreciable.
Look forward hearing from you.
Vimal

[graeme]

Oh, my bad. The doslplot.pl script will combine the local dos and make you a plot.