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shiling1813

新虫 (小有名气)

应助: 0 (幼儿园)
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帖子: 128
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虫号: 725356
注册: 2009-03-18
专业: 金属材料的微观结构

[求助] CASTEP中声子计算结果中振动频率单位及具体数值怎么换算？

大家好，请教个问题： CASTEP中声子计算结果中振动频率单位及具体数值怎么换算？

   下面是我计算的石墨烯原胞（含两个原子）模型的声子计算部分结果，其中振动频率为什么是1/cm？这个单位和赫兹Hz之间怎么换算的？而且每个波矢后面还列出了一个数值（百度网上说，这是一个因子）。不知道振动频率单位及具体数值怎么换算，困惑啊。

BEGIN header
Number of ions       2
Number of branches    6
Number of wavevectors  44
Frequencies in       cm-1
IR intensities in    (D/A)**2/amu
Raman intensities in A**4
Unit cell vectors (A)
2.130422 -1.229999 0.000000
0.000000 2.459999 0.000000
0.000000 0.000000 6.800000
Fractional Co-ordinates
   1    0.666667 0.333333 0.500000 C       12.011000
   2    0.333333 0.666667 0.500000 C       12.011000
END header
   q-pt= 1 0.000000  0.000000  0.000000    0.0434782609
   1    -0.045623
   2    -0.045623
   3    -0.028854
   4    814.209975
   5 1613.504528
   6 1613.504528
                     Phonon Eigenvectors
Mode Ion             X                                  Y                                  Z
1 1  0.222880483924  0.000000000000    0.671062061128  0.000000000000    0.000000021924  0.000000000000
1 2  0.222880483924  0.000000000000    0.671062061128  0.000000000000    0.000000021924  0.000000000000
2 1 -0.671062061128  0.000000000000    0.222880483924  0.000000000000    0.000000007282  0.000000000000
2 2 -0.671062061128  0.000000000000    0.222880483924  0.000000000000    0.000000007282  0.000000000000
3 1 -0.000000000000  0.000000000000    0.000000023102  0.000000000000    -0.707106781187  0.000000000000
3 2 -0.000000000000  0.000000000000    0.000000023102  0.000000000000    -0.707106781187  0.000000000000
4 1  0.000000000000  0.000000000000    0.000000000000  0.000000000000    -0.707106781187  0.000000000000
4 2 -0.000000000000  0.000000000000    0.000000000000  0.000000000000    0.707106781187  0.000000000000
5 1  0.294985190752  0.000000000000    -0.642638107520  0.000000000000    0.000000000000  0.000000000000
5 2 -0.294985190752  0.000000000000    0.642638107520  0.000000000000    0.000000000000  0.000000000000
6 1  0.642638107520  0.000000000000    0.294985190752  0.000000000000    -0.000000000000  0.000000000000
6 2 -0.642638107520  0.000000000000    -0.294985190752  0.000000000000    -0.000000000000  0.000000000000
   q-pt= 2 0.000000  0.000000  0.166667    0.0217391304
   1    -74.441310
   2    75.538406
   3    75.538406
   4    822.909941
   5 1613.735356
   6 1613.735356
                     Phonon Eigenvectors
Mode Ion             X                                  Y                                  Z
1 1 -0.000000000000  0.000000000000    0.000000000000  0.000000000000    -0.707106781187  0.000000000000
1 2  0.000000000000  0.000000000000    0.000000000000  0.000000000000    -0.707106781187  0.000000000000
2 1  0.065967476724  0.000000000000    -0.704022934296  0.000000000000    -0.000000000000  0.000000000000
2 2  0.065967476724 -0.000000000000    -0.704022934296  0.000000000000    -0.000000000000  0.000000000000
3 1  0.704022934296  0.000000000000    0.065967476724  0.000000000000    0.000000000000  0.000000000000
3 2  0.704022934296  0.000000000000    0.065967476724  0.000000000000    0.000000000000  0.000000000000
4 1 -0.000000000000  0.000000000000    -0.000000000000  0.000000000000    -0.707106781187  0.000000000000
4 2  0.000000000000 -0.000000000000    -0.000000000000  0.000000000000    0.707106781187  0.000000000000
5 1  0.000000000000 -0.000000000000    0.707106781187 -0.000000000000    -0.000000000000  0.000000000000
5 2 -0.000000000000  0.000000000000    -0.707106781187  0.000000000000    0.000000000000  0.000000000000
6 1  0.707106781187 -0.000000000000    -0.000000000000 -0.000000000000    -0.000000000000  0.000000000000
6 2 -0.707106781187  0.000000000000    0.000000000000  0.000000000000    -0.000000000000  0.000000000000
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