UT theoretical chemistry code forum

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

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

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

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