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wenwen2006

新虫 (初入文坛)

[求助] 如何在ms里面找出画费米面的数据?

请教各位大师,在castep里面,已经做了沿高对称点的能带结构图,怎么找到知道第一布里渊区的其他k点的信息,比如能量本正值,波矢等信息?
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zhangf328

新虫 (小有名气)

以下5步:
1.Choose Modules | CASTEP | Analysis from the menu bar to open the CASTEP Analysis dialog.
2.Select Fermi surface from the list of properties.
3.Ensure that the 3D Atomistic document to be analyzed is the active document.
4.Select the Band for which to display the Fermi surface.
5.Click the Import button.
用MS算对硬件要求较高啊,我算了简单的Cu的费米面,4核8线程,8G内存,跑了好像是半个小时。
2楼2014-12-24 14:23:09
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