DOS and RWIGS

Message

Isha · #1 Post by **Isha** » Thu Sep 01, 2011 5:45 pm

How to set RWIGS LORBIT and ICHARG tags for a particular bulk system to calculate DOS

jlbettis · #2 Post by **jlbettis** » Fri Sep 02, 2011 1:19 am

To define the RWIGS-tag, Search the POTCAR file and find the RWIGS value for each atom. Then add the RWIGS-tag and the respective values for each atom in an order corresponding to your POTCAR. For example if C, O, H is the order of your atoms in the POTCAR which possess RWIGS values of 1,5, and 7, respectively; one would add :

"RWIGS = 1 5 7"

to the INCAR file.

F.Y.I Your question is kind of vague, You will not get many replies unless you are more specific about you intentions for defining the other TAGS.

Isha · #3 Post by **Isha** » Mon Sep 12, 2011 2:31 pm

How to calculate DOS for graphene? What is the significance of RWIGS, LORBIT, ICHARG tags? Please help........

#4 Post by **admin** » Fri Sep 16, 2011 5:21 pm

please read the manual

Isha · #5 Post by **Isha** » Wed Sep 28, 2011 4:24 pm

[quote author= 1 5 7"

to the INCAR file.

F.Y.I Your question is kind of vague, You will not get many replies unless you are more specific about you intentions for defining the other TAGS.[/quote]</span>

#6 Post by **admin** » Wed Oct 05, 2011 11:35 am

RWIGS has to be defined for each atom type, not for each individual atom. The radius of that each has to be defined (in Angstrom).
RWIGS is ignored unless LORBIT < 10