Fcc Nickel (spin polarized)

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Fcc Nickel (spin polarized)

Post by Algerien1970 on Fri 29 May - 15:37

From the userguide :




Ferromagnetic Nickel is a test case for a spin-polarized calculation. Ni has the atomic configuration  or [Ar] . We treat the  and  as core states, and  (as local orbital),  and  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):


Titlefcc Ni
LatticeF
a6.7 bohr
b6.7 bohr
c6.7 bohr
90
AtomNi, 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
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