local density of states

Message

edurgun · #1 Post by **edurgun** » Fri Oct 14, 2005 10:00 pm

I want to calculate the contributions of each atom to the total density of states of the system. i am using ICHARG=11 (with ISTART =0) (read charge from elec relax result) and RWIGS = r1 r2 which is chosen according to distance between atoms. My questions are:
1-) is it the correct way to calculate ldos?
2-) how can i choose suitable RWIGS values?
3-) are the results trustable? (i obtained some strange contributions and i am not sure whether they have physical meaning or not)
thank you for your help...

Veronika · #2 Post by **Veronika** » Mon Oct 24, 2005 7:56 am

More comments on accurate DOS calculations can be found on:
http://cms.mpi.univie.ac.at/vasp/vasp/node209.html

bruent · #3 Post by **bruent** » Tue Oct 25, 2005 9:23 am

As a friend discussed in the forum before, RWIGS should be set as
4/3(r1)*(r1)*(r1)+4/3(r2)*(r2)*(r2) = volume of unit cell

you may want ot check your OUTCAR to find this term:

Volume of Typ 1: 98.5 %

Of course, you should make the percentile as close to 100% as possible..

My doubt is that: there is a flag: LORBIT and NPAR for INCAR.Can I simply set
NPAR = 1
LORBIT = 10
to get the PDOS of every ions?

Can the admin help us clear the doubt?

Thanks