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小木虫论坛-学术科研互动平台 » 计算模拟区 » 第一性原理 » QE(Pwscf) » 【求助】Garmma点的声子频率
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暖秋

新虫 (小有名气)

[交流] 【求助】Garmma点的声子频率

请问各位，0 0 0 点的声子没有归零，在误差范围之内吗？



q = (    0.000000000   0.000000000   0.000000000 )

**************************************************************************
     omega( 1) =       0.309868 [THz] =      10.336152 [cm-1]
( -0.410269  0.000000 -0.410269  0.000000  0.116461  0.000000 )
( -0.269166  0.000000 -0.269166  0.000000  0.086399  0.000000 )
( -0.269166  0.000000 -0.269166  0.000000  0.086399  0.000000 )
( -0.286804  0.000000 -0.286804  0.000000  0.089553  0.000000 )
( -0.286804  0.000000 -0.286804  0.000000  0.089553  0.000000 )
     omega( 2) =       0.319261 [THz] =      10.649471 [cm-1]
(  0.389943  0.000000 -0.389943  0.000000  0.000000  0.000000 )
(  0.286327  0.000000 -0.286327  0.000000  0.000000  0.000000 )
(  0.286327  0.000000 -0.286327  0.000000  0.000000  0.000000 )
(  0.303296  0.000000 -0.303296  0.000000  0.000000  0.000000 )
(  0.303296  0.000000 -0.303296  0.000000  0.000000  0.000000 )
     omega( 3) =       0.654826 [THz] =      21.842783 [cm-1]
( -0.093967  0.000000 -0.093967  0.000000 -0.594107  0.000000 )
( -0.052788  0.000000 -0.052788  0.000000 -0.382231  0.000000 )
( -0.052788  0.000000 -0.052788  0.000000 -0.382231  0.000000 )
( -0.055189  0.000000 -0.055189  0.000000 -0.396135  0.000000 )
( -0.055189  0.000000 -0.055189  0.000000 -0.396135  0.000000 )
     omega( 4) =       2.233208 [THz] =      74.492287 [cm-1]
(  0.413394  0.000000 -0.413394  0.000000  0.000000  0.000000 )
( -0.291790  0.000000  0.291790  0.000000  0.000000  0.000000 )
( -0.291790  0.000000  0.291790  0.000000  0.000000  0.000000 )
( -0.281801  0.000000  0.281801  0.000000  0.000000  0.000000 )
( -0.281801  0.000000  0.281801  0.000000  0.000000  0.000000 )
     omega( 5) =       2.366001 [THz] =      78.921821 [cm-1]
(  0.382308  0.000000  0.382308  0.000000 -0.026022  0.000000 )



。。。。。。。


     omega(13) =       8.445865 [THz] =     281.725605 [cm-1]
( -0.010875  0.000000  0.010875  0.000000  0.000000  0.000000 )
( -0.402753  0.000000  0.402753  0.000000  0.000000  0.000000 )
( -0.402753  0.000000  0.402753  0.000000  0.000000  0.000000 )
(  0.296195  0.000000 -0.296195  0.000000  0.000000  0.000000 )
(  0.296195  0.000000 -0.296195  0.000000  0.000000  0.000000 )
     omega(14) =       8.689258 [THz] =     289.844387 [cm-1]
(  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000 )
(  0.441611  0.000000 -0.441611  0.000000  0.000000  0.000000 )
( -0.441611  0.000000  0.441611  0.000000  0.000000  0.000000 )
(  0.234457  0.000000  0.234457  0.000000  0.004526  0.000000 )
( -0.234457  0.000000 -0.234457  0.000000 -0.004526  0.000000 )
     omega(15) =       8.733873 [THz] =     291.332590 [cm-1]
(  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000 )
( -0.441718  0.000000 -0.441718  0.000000  0.004226  0.000000 )
(  0.441718  0.000000  0.441718  0.000000 -0.004226  0.000000 )
( -0.234257  0.000000  0.234257  0.000000  0.000000  0.000000 )
(  0.234257  0.000000 -0.234257  0.000000  0.000000  0.000000 )
**************************************************************************
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1楼 2010-12-14 20:20:55
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gavinliu7390

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暖秋(金币+1):谢谢参与
zzy870720z(金币+1):谢谢回复 2010-12-15 14:39:59
暖秋(金币+1): 2010-12-15 23:09:15
还可以， 应该没什么问题。
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2楼2010-12-15 12:59:17
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暖秋

新虫 (小有名气)
引用回帖:
Originally posted by gavinliu7390 at 2010-12-15 12:59:17:
还可以， 应该没什么问题。

谢谢回复
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3楼2010-12-16 09:46:22
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