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zhengjifine(½ð±Ò+3): 2011-08-21 12:49:39
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Spin polarization
Magnetic systems can be studied by carrying out spin-polarized DFT calculations with CASTEP. This setting is recommended for transition metal oxides, certain inorganic surface studies, and metallic systems containing magnetic elements (Fe, Co, Mn, Ni).

Spin-polarized CASTEP calculations are normally carried out with a variable magnetic moment. This procedure, however, does not guarantee finding the lowest energy state. DFT solutions can converge to a variety of local minima, so that the metastable states are found. The most commonly obtained solutions correspond to high spin and low spin states. The state generated by CASTEP depends on the initial magnetic configuration, since the solution is likely to converge to the nearest local minimum rather than to the global minimum.

There are two ways of defining the initial magnetic configuration: either specify the total magnetic moment per unit cell, which gets uniformly distributed over the space, or provide detailed information on the absolute values and direction (up or down) of the spins for each atom in the unit cell. The former method can be used for relatively simple systems where only two solutions are expected (magnetic and non-magnetic). The latter method, which specifies the spin state of the atoms in the system, is more general and gives much more flexibility. It is possible to set up ferromagnetic, ferrimagnetic, or antiferromagnetic calculations to get different starting spin arrangements.

To set up a spin-polarized calculation with a uniformly distributed initial magnetic moment

Choose Modules | CASTEP | Calculation from the menu bar to display the CASTEP Calculation dialog.
Select the Setup tab.
Check the Spin polarized checkbox and uncheck the Use formal spin as initial checkbox.
Specify an Initial spin value.
To optimize the spin value, select the Electronic tab and click on the More... button to access the CASTEP Electronic Options dialog.
Select the SCF tab.
Uncheck the Fix occupancy checkbox and check the Optimize total spin checkbox.
3Â¥2011-08-21 12:49:25
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Uncheck the Fix occupancy checkbox and check the Optimize total spin checkbox.
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