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【求助】怎样用castep算出体系每个原子的磁矩
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我计算的时候算出了Integrated Spin Density，怎样才能判断是铁磁性还是亚铁磁性呢？是应该计算每个原子的磁性吧？ 我按照帮助文档里提供的第二种方法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. 1.Set formal spins for the atoms. 2.After setting the formal spins, find and impose the symmetry of the system. 3.Choose Modules | CASTEP | Calculation from the menu bar to display the CASTEP Calculation dialog. 4.Select the Setup tab. 5.Check the Spin polarized and Use formal spin as initial checkboxes. 6.Select the Electronic tab and press the More... button to access the CASTEP Electronic Options dialog. 7.Select the SCF tab. 8.Select Density mixing as the Electronic minimizer setting. 9.Uncheck the Fix occupancy checkbox and check the Optimize total spin checkbox. 得出的还是只有一个Integrated Spin Density，还能从其他地方得出磁性的信息么？ |
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