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initial spin Ö¸µÄÊÇʲô£¿ÎªÊ²Ã´Ìú´ÅºÍ·´Ìú´ÅÒªÉèΪ2£¿Ë³´ÅÒªÉèΪ1£¿ÕâЩֵÊÇÔõôËã³öÀ´µÄ£¿»¹Êǹ涨µÄ£¿
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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.
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The initial value of the spin moment is quite important for spin-polarized calculations. It should be as close as possible to the expected value. You can evaluate the spin moment using the high-spin approximation combined with formal charges. For example, if there are ten Fe3+ ions in the system, you assume that each of them has a valence electronic configuration of d5 (the neutral configuration is s2d6) which corresponds to five unpaired electrons per Fe ion. The initial spin value for the CASTEP calculation is therefore fifty.
ÎÒÈç¹û¼ÆËãNi£¬ s2d8 Ó¦¸ÃÊÇ2¸öunpaired electrons, ËùÒÔ£¬ÉèÖÃ2*supercellÖеÄNi¸öÊý£¬Í¨³£´ÅÐÔÎïÖÊÐèÒª¿¼ÂÇspinÊÇÒòΪÌåϵÖÐÓÐunpaired electrons¡£ËùÒÔspin=unpaired electrons+1£¨²Î¿¼Ô­×ÓÎïÀíѧ¹ØÓڽǶ¯Á¿ñîºÏµÄÕ½ڻòÕßÅ˵À¿­µÄÎïÖʽᣩ£¬ÊǸù¾ÝÓÐÎÞδÅä¶Ôµç×ÓÉèÖá£
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crante

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Originally posted by zxzj05 at 2009-2-24 21:51:
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There are two ways of defining the initial magnetic configuration: either specify the total magnetic moment per unit cell, which gets uniformly di ...

Èí¼þÀïÃæµÄÀý×Ó˵SPIN=Nup-Ndown

where Nup and Ndown are the numbers of electrons with spin up and down, respectively.

For example, a Cr atom with 4 up and 2 down electrons would have a polarization of 2. If the SPIN keyword is found in the list of atoms at least once, CASTEP assumes zero spin polarization for all atoms without the qualifier.
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