Fcc Nickel (spin polarized)

$1s^2$, $2s^2$, $2p^6$, $3s^2$, $3p^6$, $3d^8$, $4s^2$ or [Ar] $3d^8$, $4s^2$. We treat the $1s$, $2s$, $2p$ and $3s$ as core states, and $3p$ (as local orbital), $3d$, $4s$ and $4p$ are handled as valence states. In a spin-polarized calculation the file structure and the sequence of programs is different from the non-spin-polarized case (see 4.5.2).

Create a new session and its corresponding directory. Generate the structure with the following data (we can use a large sphere as you will see from the output of nn):

Title fcc Ni
Lattice F
a 6.7 bohr
b 6.7 bohr
c 6.7 bohr
$\alpha,\beta,\gamma$ 90
Atom Ni, enter position (0,0,0) and RMT = 2.3

Initialize the calculation using the default RKmax and use 3000 k-points (a ferromagnetic metal needs many k-points to yield reasonably converged magnetic moments). Allow for spin-polarization.
Start the scf cycle (runsp_lapw) with "-cc 0.0001" (in particular for magnetic systems charge convergence is often the best choice). At the bottom of the converged scf-file (Fccni.scf) you find the magnetic moments in the interstital region, inside the sphere and the total moment per cell (only the latter is an ``observable'', the others depend on the sphere size).

:MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.03130
:MMI001: MAGNETIC MOMENT IN SPHERE 1 = 0.66198
:MMTOT: TOTAL MAGNETIC MOMENT IN CELL = 0.63068