I am new user of Abinit and I am trying to do some tests. I have tried to perform one calculation on magnetite Fe3O4, which is a ferrimagnetic and half-metallic material. I did several tries, but I could not achieve to get a correct result (the magnetization tends to zero and the DOS shows a metallic behavior). I started from the input file given in a topic of this forum and which works well for MgAl2O4: http://forum.abinit.org/viewtopic.php?f=8&t=1803&p=5596&hilit=spinel#p5596
Code: Select all
#Common input variables
spgroup 227
#Definition of the unit cell
acell 3*8.397 angstrom
brvltt -1
# kspace grid
kptopt 1
kptrlatt 4 4 -4
-4 4 -4
-4 4 4
tolvrs 1.0d-10
#ecut 8.0
#Definition of the atom types
ntypat 3
znucl 26 26 8 # Fe Fe O
#Definition of the atoms
natom 14 #
natrd 3
typat 1 2 3
xred
3*5/8
3*0
3*0.3797
nstep 60
occopt 3
nband 60
spinat
0.0 0.0 4.0
0.0 0.0 -4.0
0.0 0.0 0.0
nsppol 2
nspden 2
Can someone tell me which error(s) I do or give me any suggestion for recovering the ferrimagnetic and half-metallic solution?
Thanks in advance,
R. Arras