Dear Sir
Recently I have performed spin polarised calculation on a system. In this case the CHGCAR contains two density.
What is the correct meaning of density 1 or density 2.
(alpha or beta electron or electrondensity and spindensity)
Best
Imre
Spin polarised calculation
Moderators: Global Moderator, Moderator
-
baki
- Newbie
- Posts: 7
- Joined: Wed Mar 02, 2005 2:37 pm
- License Nr.: 257
Spin polarised calculation
Last edited by baki on Wed Mar 02, 2005 2:41 pm, edited 1 time in total.
-
Veronika
- Jr. Member
- Posts: 70
- Joined: Wed Feb 02, 2005 4:14 pm
Spin polarised calculation
CHGCAR for spinpolarized calculations: The first set contains the total charge density (spin up plus spin down), the second one the magnetization density (spin up minus spin down). For further Information please read the vaspmanual on this topic: http://cms.mpi.univie.ac.at/vasp/vasp/node66.html
greetings
greetings
Last edited by Veronika on Thu Mar 03, 2005 8:43 am, edited 1 time in total.