Download FDMNES User's Guide

FDMNES User’s Guide
By default this calculation is done neglecting the spin-orbit coupling. If one wants to
take into account this last put the keyword:
Spinorbite
The keyword "magnetism" is thus useless. If the polarized potential comes from LAPW,
"spinorbite" or "magnetisme" must be before "flapw".
With the spin-orbit interaction, the calculation is automatically relativistic. To get a
non relativistic calculation put:
Nonrelat
When the calculation does not use the flapw output, the use of the keyword "atom" is
necessary to specify the electronic configuration, different for the spin up and spin down
parts. The orbital occupancy must be given for each spin in doubling the corresponding
columns.
Example of metal fcc nickel:
Magnetism
Atom
28 2 3 2 5. 4. 4 0 0.5 0.5
Crystal
3.52387 3.52387 3.52387 90. 90. 90.
1 0.0 0.0 0.0
1 0.5 0.5 0.0
1 0.5 0.0 0.5
1 0.0 0.5 0.5
9
The configuration is 3d 4s1 with 5 electrons 3d up and 4 electrons 3d down, 0.5
electron 4s up and 0.5 electron 4s down.
In case of an antiferromagnetic structure, one must put a minus sign in front of the
atom type number to specify the atom with the reverse spin. For example in V2O3 monoclinic:
Atom
23 3 3 2 2. 0. 4 0 1. 1. 4 1 0.5 0.5
8 2 2 0 1. 1. 2 1 2. 2.
Crystal
7.255
5.002
5.548 90.0
1 0.34380 0.00080 0.29910
1 0.65620 0.99920 0.70090
1 0.84380 0.99920 0.29910
1 0.15620 0.00080 0.70090
-1 0.84380 0.50080 0.79910
-1 0.15620 0.49920 0.20090
-1 0.34380 0.49920 0.79910
96.75
V8
V6
V3
V7
V4
V5
V2
90.0
-21-
/ a, b, c, alfa, beta, gamma