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Zpffpz

铁杆木虫 (职业作家)

[交流] castep的set-up设置中energy和properties的区别

这是帮助文件里的说明，还是不太懂，假如结构优化完毕，想要计算能带结构，态密度和布局分析，选哪个呢？
The CASTEP Energy task allows you to calculate the total energy of the specified 3D periodic system, as well its physical properties.

In addition to the total energy, the forces on atoms are reported at the end of the calculation. A charge density file is also created, allowing you to visualize the spatial distribution of the charge density using the Materials Visualizer. The electronic energies at the Monkhorst-Pack k-points used in the calculation are also reported, so that you can generate a density of states chart during CASTEP analysis.

The Energy task is useful for studying the electronic properties of systems for which reliable structural information is available. It can also be used to calculate an equation of state (i.e. a pressure-volume and/or energy-volume dependence) for high-symmetry systems with no internal degrees of freedom, as long as the Stress property is specified.

The CASTEP Properties task allows you to compute electronic, structural, and vibrational properties after the completion of a single-point energy, geometry optimization, or dynamics run on a 3D periodic system.

Note. In order to calculate properties using the CASTEP Properties task, the results files from a suitable simulation must be present in the current project.

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1楼2012-04-30 22:49:49
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fzx2008: 金币+1, 谢谢回帖！ 2012-05-01 10:41:00
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