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Spin polarised calculation

Posted: Wed Mar 02, 2005 2:41 pm
by baki
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

Posted: Thu Mar 03, 2005 8:43 am
by Veronika
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