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Prettyswan

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[交流] 【求助完成】能带计算中,Syml应该怎么写呢?

模仿http://old.blog.edu.cn/user1/11542/archives/2006/1232097.shtmlhttp://blogold.chinaunix.net/u2/85704/showart_2075157.html做的。但是不知道Syml中关于高对称点有什么要求(比如说顺序)。
引用回帖:
k-points along high symmetry lines
50 !50 intersections
Line mode
rec
   0.0000000000     0.0000000000     0.0000000000    !G
   0.5000000000     0.5000000000     0.0000000000    !Y

   0.5000000000     0.5000000000     0.0000000000    !Y
   0.5000000000     0.5000000000     0.5000000000    !T

   0.5000000000     0.5000000000     0.5000000000    !T
   0.0000000000     0.0000000000     0.5000000000    !Z

   0.0000000000     0.0000000000     0.5000000000    !Z
   0.0000000000     0.5000000000     0.0000000000    !S

   0.0000000000     0.5000000000     0.0000000000    !S
   0.0000000000     0.0000000000     0.0000000000    !G

Syml这样写对吗?
引用回帖:
6  !Kpoints
50 50 50 50 50 !intersections
G   0.0000000000     0.0000000000     0.0000000000
Y   0.5000000000     0.5000000000     0.0000000000
T   0.5000000000     0.5000000000     0.5000000000
Z   0.0000000000     0.0000000000     0.5000000000
S   0.0000000000     0.5000000000     0.0000000000
G   0.0000000000     0.0000000000     0.0000000000
2.797554516 -0.000000000  5.711765782     0.178727527 -0.000000000  0.087538603
-2.797554516  0.000000000  5.711765782    -0.178727527  0.000000000  0.087538603
-0.000000000 -5.487493761 -0.000000000    -0.000000000 -0.182232553 -0.000000000
-20 10 !energy
5.6970 !fermi

[ Last edited by Prettyswan on 2011-3-15 at 09:55 ]
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