Download Supplementary Material Density functional theory study of iron

Supplementary Material
Density functional theory study of iron disulfides-Pyrite and
Marcasite
D Spagnoli, 1 K Refson, 2 K Wright, 1 and J.D Gale1
1
Nanochemistry Research Institute, Department of Chemistry, Curtin University of
Technology, PO Box U1986, Perth, WA 6845, Australia
2
STFC Rutherford Appleton Laboratory, Didcot, Oxfordshire OX11 0QX, UK
Basis sets for linear-combinations of atomic orbital calculations
%block PAO.Basis
Fe 6
n=3 0 2
8.000 0.0
1.000 1.0
n=3 1 2
8.000 0.0
1.000 1.0
n=3 2 3
8.000 0.000 0.0
1.0 1.0 1.0
n=4 0 2
8.000 0.0
1.0 1.0
n=4 1 2
8.000 0.0
1.000 1.0
n=4 3 2 E 10.0 0.0
6.500 0.0
1.0 1.0
#Iron Basis Set
#Principal quantum number, Angular momentum, Number of 
#Cutoff radius of each  (Bohr),
#Scale factor
S
3
n=3 0 3
8.0 0.0 0.0
1.0 1.0 1.0
n=3 1 3
8.0 0.0 0.0
1.0 1.0 1.0
n=3 2 2 E 100.0 0.00
8.0 0.0
1.0 1.0
%endblock PAO.Basis
#Sulfur Basis Set
Here E indicates the use of the soft confinement potential proposed in formula (1) of J. Junquera et al. 1
instead of the Sankey hard-well potential. The numbers after E refer to the prefactor of the soft confinement
potential (V0 in the formula) in Ryberg and the inner radius where the soft confinement potential starts (r i in
the formula) in Bohr)
1
J. Junquera, O. Paz, D. Sanchez-Portal, and E. Artacho, Phys. Rev. B 64 (2001).