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mayim2008

金虫 (正式写手)

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虫号: 570882
注册: 2008-06-08
性别: MM
专业: 凝聚态物性 II ：电子结构

[交流] 【求助】SIESTA高手，关于能带的设置！！

在进行SIESTA的编译时，能带总是设置不对，麻烦高手帮我看看~~~

说明文件是这样的：

BandLines (data block): Species the lines along which band energies are calculated (usually
along high-symmetry directions). An example for an FCC lattice is:
%block BandLines
1 1.000 1.000 1.000 L # Begin at L
20 0.000 0.000 0.000 \Gamma # 20 points from L to gamma
25 2.000 0.000 0.000 X # 25 points from gamma to X
30 2.000 2.000 2.000 \Gamma # 30 points from X to gamma
%endblock BandLines
where the last column is an optional LaTex label for use in the band plot. If only given
points (not lines) are required, simply specify 1 in the rst column of each line. The rst
column of the rst line must be always 1.

我需要设置这个：
%block BandLines
1 1.000 1.000 1.000 L # Begin at L
20 0.000 0.000 0.000 \Gamma # 20 points from L to gamma
25 2.000 0.000 0.000 X # 25 points from gamma to X
30 2.000 2.000 2.000 \Gamma # 30 points from X to gamma
%endblock BandLines

上面的设置是针对FCC晶格的

请问，对于碳纳米管，BANDLINES怎么设置啊~~

我愿意出4个金币，回报解答者~~（到时请斑竹帮忙转移金币）

[ Last edited by mayim2008 on 2008-6-28 at 15:40 ]

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