Page 1 of 1
DOS and RWIGS
Posted: Thu Sep 01, 2011 5:45 pm
by Isha
How to set RWIGS LORBIT and ICHARG tags for a particular bulk system to calculate DOS
DOS and RWIGS
Posted: Fri Sep 02, 2011 1:19 am
by jlbettis
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.
DOS and RWIGS
Posted: Mon Sep 12, 2011 2:31 pm
by Isha
How to calculate DOS for graphene? What is the significance of RWIGS, LORBIT, ICHARG tags? Please help........
DOS and RWIGS
Posted: Fri Sep 16, 2011 5:21 pm
by admin
please read the manual
DOS and RWIGS
Posted: Wed Sep 28, 2011 4:24 pm
by Isha
[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>
DOS and RWIGS
Posted: Wed Oct 05, 2011 11:35 am
by admin
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