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15602295394

新虫 (小有名气)

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专业: 光学和光电子材料

[求助] castep 计算得到声子谱如何分析得到拉曼和红外振动频率

大家好，我最近用castep计算得到声子谱，没有学过这方面的知识，想要求助如何有phonon.castep输出文件得到拉曼和红外活性的输出频率？谢谢

  q-pt= 3 (  0.000000  0.000000  0.000000)    0.0540540541             +
+  q->0 along (  0.000000 -1.000000  0.000000)                            +
+ -------------------------------------------------------------------------- +
+  Acoustic sum rule correction <  44.868973 cm-1 applied                   +
+    N    Frequency irrep. ir intensity active          raman active +
+             (cm-1)       ((D/A)**2/amu)                            +
+                                                                         +
+    1    -0.023294 a       0.0000000  N                      N    +
+    2    -0.016732 b       0.0000000  N                      N    +
+    3    1.636423 c       0.0000000  N                      N    +
+    4    34.434386 c       0.0000654  Y                      N    +
+    5    47.861205 d       0.0000000  N                      N    +
+    6    52.290450 b       0.0016264  Y                      N    +
+    7    69.237267 e       0.0000000  N                      Y    +
+    8    71.376503 f       0.0000000  N                      Y    +
+    9    99.657785 g       0.0000000  N                      Y    +
+ 10    102.052764 h       0.0000000  N                      Y    +
+ 11    112.143361 f       0.0000000  N                      Y    +
+ 12    112.676828 e       0.0000000  N                      Y    +
+ 13    168.165654 a       4.2050145  Y                      N    +
+ 14    175.416796 d       0.0000000  N                      N    +
+ 15    177.237651 g       0.0000000  N                      Y    +
+ 16    183.770578 h       0.0000000  N                      Y    +
+ 17    197.931110 e       0.0000000  N                      Y    +
+ 18    201.350457 f       0.0000000  N                      Y    +
+ 19    209.068801 b       0.0935001  Y                      N    +
+ 20    212.867618 c       0.0753508  Y                      N    +
+ 21    260.035222 a       77.9658923  Y                      N    +
+ 22    263.639954 d       0.0000000  N                      N    +
+ 23    270.322846 b       33.4078001  Y                      N    +
+ 24    271.541964 g       0.0000000  N                      Y    +
+ 25    272.296598 h       0.0000000  N                      Y    +
+ 26    272.511483 c       0.2780856  Y                      N    +
+ 27    273.316199 e       0.0000000  N                      Y    +
+ 28    274.238777 f       0.0000000  N                      Y    +
+ 29    299.033839 e       0.0000000  N                      Y    +
+ 30    299.660467 f       0.0000000  N                      Y    +
+ 31    311.637922 c       0.5468228  Y                      N    +
+ 32    312.002920 b       6.7917050  Y                      N    +
+ 33    428.635043 e       0.0000000  N                      Y    +
+ 34    428.914549 f       0.0000000  N                      Y    +
+ 35    441.214188 c       9.5981013  Y                      N    +
+ 36    441.655264 b       10.5941295  Y                      N    +
+ 37    564.700933 a       258.0402008  Y                      N    +
+ 38    565.015953 d       0.0000000  N                      N    +
+ 39    659.040360 g       0.0000000  N                      Y    +
+ 40    659.048566 h       0.0000000  N                      Y    +
+ 41    740.681648 e       0.0000000  N                      Y    +
+ 42    740.820698 f       0.0000000  N                      Y    +
+ 43    744.576895 b       214.7034210  Y                      N    +
+ 44    744.692036 c       2.1824486  Y                      N    +
+ 45 1004.258880 e       0.0000000  N                      Y    +
+ 46 1005.287817 f       0.0000000  N                      Y    +
+ 47 1006.013711 b       0.1864231  Y                      N    +
+ 48 1006.616183 c       27.3009521  Y                      N    +
+ .......................................................................... +
+       Character table from group theory analysis of eigenvectors       +
+                         Point Group = 8, D2h                         +
+ (Due to LO/TO splitting this character table may not contain some symmetry +
+  operations of the full crystallographic point group.  Additional       +
+  representations may be also be present corresponding to split LO modes. +
+  A conventional analysis can be generated by specifying an additional null +
+  (all zero) field direction or one along any unique crystallographic axis  +
+  in %BLOCK PHONON_GAMMA_DIRECTIONS in <seedname>.cell.)                   +
+ .......................................................................... +
+  Rep  Mul | E 2 2 2 I m m m                            +
+          | --------------------------------                            +
+ a B2u 4 | 1  -1 1  -1  -1 1  -1 1                            +
+ b B1u 8 | 1 1  -1  -1  -1  -1 1 1                            +
+ c B3u 8 | 1  -1  -1 1  -1 1 1  -1                            +
+ d Au 4 | 1 1 1 1  -1  -1  -1  -1                            +
+ e Ag 8 | 1 1 1 1 1 1 1 1                            +
+ f B2g 8 | 1  -1 1  -1 1  -1 1  -1                            +
+ g B3g 4 | 1  -1  -1 1 1  -1  -1 1                            +
+ h B1g 4 | 1 1  -1  -1 1 1  -1  -1                            +
+ -------------------------------------------------------------------------- +
+  q-pt= 3 (  0.000000  0.000000  0.000000)    0.0540540541             +
+  q->0 along (  1.000000  0.000000  0.000000)                            +
+ -------------------------------------------------------------------------- +
+  Acoustic sum rule correction <  44.868973 cm-1 applied                   +
+    N    Frequency irrep. ir intensity active          raman active +
+             (cm-1)       ((D/A)**2/amu)                            +
+                                                                         +
+    1    -0.028528 a       0.0000000  N                      N    +
+    2    -0.023294 b       0.0000000  N                      N    +
+    3    1.086098 c       0.0000000  N                      N    +
+    4    34.431639 a       0.0001043  Y                      N    +
+    5    47.861205 d       0.0000000  N                      N    +
+    6    52.299030 c       0.0003327  Y                      N    +
+    7    69.237267 e       0.0000000  N                      Y    +
+    8    71.376503 f       0.0000000  N                      Y    +
+    9    99.657785 g       0.0000000  N                      Y    +
+ 10    102.052764 h       0.0000000  N                      Y    +
+ 11    112.143361 f       0.0000000  N                      Y    +
+ 12    112.676828 e       0.0000000  N                      Y    +
+ 13    168.165654 b       4.2050145  Y                      N    +
+ 14    175.416796 d       0.0000000  N                      N    +
+ 15    177.237651 g       0.0000000  N                      Y    +
+ 16    183.770578 h       0.0000000  N                      Y    +
+ 17    197.931110 e       0.0000000  N                      Y    +
+ 18    201.350457 f       0.0000000  N                      Y    +
+ 19    209.155586 c       0.0094612  Y                      N    +
+ 20    212.313454 a       0.1402477  Y                      N    +
+ 21    260.035222 b       77.9658923  Y                      N    +
+ 22    263.639954 d       0.0000000  N                      N    +
+ 23    270.824900 a       0.5722090  Y                      N    +
+ 24    271.541964 g       0.0000000  N                      Y    +
+ 25    272.296598 h       0.0000000  N                      Y    +
+ 26    273.316199 e       0.0000000  N                      Y    +
+ 27    274.238777 f       0.0000000  N                      Y    +
+ 28    297.635502 c       2.9299145  Y                      N    +
+ 29    299.033839 e       0.0000000  N                      Y    +
+ 30    299.660467 f       0.0000000  N                      Y    +
+ 31    308.883442 a       1.0087150  Y                      N    +
+ 32    331.998418 c       9.9178036  Y                      N    +
+ 33    413.779823 a       10.8036228  Y                      N    +
+ 34    428.635043 e       0.0000000  N                      Y    +
+ 35    428.914549 f       0.0000000  N                      Y    +
+ 36    452.278196 c       5.5182612  Y                      N    +
+ 37    564.700933 b       258.0402008  Y                      N    +
+ 38    565.015953 d       0.0000000  N                      N    +
+ 39    659.040360 g       0.0000000  N                      Y    +
+ 40    659.048566 h       0.0000000  N                      Y    +
+ 41    740.681648 e       0.0000000  N                      Y    +
+ 42    740.820698 f       0.0000000  N                      Y    +
+ 43    741.079797 a       2.5072859  Y
               N    +
+ 44    916.558035 c       245.9703726  Y                      N    +
+ 45    976.399143 a       24.9490881  Y                      N    +
+ 46 1004.258880 e       0.0000000  N                      Y    +
+ 47 1005.287817 f       0.0000000  N                      Y    +
+ 48 1006.327537 c       1.4341301  Y                      N    +
+ .......................................................................... +
+       Character table from group theory analysis of eigenvectors       +
+                         Point Group = 8, D2h                         +
+ (Due to LO/TO splitting this character table may not contain some symmetry +
+  operations of the full crystallographic point group.  Additional       +
+  representations may be also be present corresponding to split LO modes. +
+  A conventional analysis can be generated by specifying an additional null +
+  (all zero) field direction or one along any unique crystallographic axis  +
+  in %BLOCK PHONON_GAMMA_DIRECTIONS in <seedname>.cell.)                   +
+ .......................................................................... +
+  Rep  Mul | E 2 2 2 I m m m                            +
+          | --------------------------------                            +
+ a B3u 8 | 1  -1  -1 1  -1 1 1  -1                            +
+ b B2u 4 | 1  -1 1  -1  -1 1  -1 1                            +
+ c B1u 8 | 1 1  -1  -1  -1  -1 1 1                            +
+ d Au 4 | 1 1 1 1  -1  -1  -1  -1                            +
+ e Ag 8 | 1 1 1 1 1 1 1 1                            +
+ f B2g 8 | 1  -1 1  -1 1  -1 1  -1                            +
+ g B3g 4 | 1  -1  -1 1 1  -1  -1 1                            +
+ h B1g 4 | 1 1  -1  -1 1 1  -1  -1                            +
+ -------------------------------------------------------------------------- +
+  q-pt= 3 (  0.000000  0.000000  0.000000)    0.0540540541             +
+  q->0 along (  0.000000  0.000000 -1.000000)                            +
+ -------------------------------------------------------------------------- +
+  Acoustic sum rule correction <  44.868973 cm-1 applied                   +
+    N    Frequency irrep. ir intensity active          raman active +
+             (cm-1)       ((D/A)**2/amu)                            +
+                                                                         +
+    1    -0.028528 a       0.0000000  N                      N    +
+    2    -0.016732 b       0.0000000  N                      N    +
+    3    4.899673 c       0.0000000  N                      N    +
+    4    34.431639 a       0.0001043  Y                      N    +
+    5    47.861205 d       0.0000000  N                      N    +
+    6    52.290450 b       0.0016264  Y                      N    +
+    7    69.237267 e       0.0000000  N                      Y    +
+    8    71.376503 f       0.0000000  N                      Y    +
+    9    99.657785 g       0.0000000  N                      Y    +
+ 10    102.052764 h       0.0000000  N                      Y    +
+ 11    112.143361 f       0.0000000  N                      Y    +
+ 12    112.676828 e       0.0000000  N                      Y    +
+ 13    171.414704 c       0.2222204  Y                      N    +
+ 14    175.416796 d       0.0000000  N                      N    +
+ 15    177.237651 g       0.0000000  N                      Y    +
+ 16    183.770578 h       0.0000000  N                      Y    +
+ 17    197.931110 e       0.0000000  N                      Y    +
+ 18    201.350457 f       0.0000000  N                      Y    +
+ 19    209.068801 b       0.0935001  Y                      N    +
+ 20    212.313454 a       0.1402477  Y                      N    +
+ 21    263.639954 d       0.0000000  N                      N    +
+ 22    270.322846 b       33.4078001  Y                      N    +
+ 23    270.824900 a       0.5722090  Y                      N    +
+ 24    271.541964 g       0.0000000  N                      Y    +
+ 25    272.296598 h       0.0000000  N                      Y    +
+ 26    273.316199 e       0.0000000  N                      Y    +
+ 27    274.238777 f       0.0000000  N                      Y    +
+ 28    299.033839 e       0.0000000  N                      Y    +
+ 29    299.660467 f       0.0000000  N                      Y    +
+ 30    308.883442 a       1.0087150  Y                      N    +
+ 31    312.002920 b       6.7917050  Y                      N    +
+ 32    325.337275 c       13.0581622  Y                      N    +
+ 33    413.779823 a       10.8036228  Y                      N    +
+ 34    428.635043 e       0.0000000  N                      Y    +
+ 35    428.914549 f       0.0000000  N                      Y    +
+ 36    441.655264 b       10.5941295  Y                      N    +
+ 37    565.015953 d       0.0000000  N                      N    +
+ 38    659.040360 g       0.0000000  N                      Y    +
+ 39    659.048566 h       0.0000000  N                      Y    +
+ 40    740.681648 e       0.0000000  N                      Y    +
+ 41    740.820698 f       0.0000000  N                      Y    +
+ 42    741.079797 a       2.5072859  Y                      N    +
+ 43    744.576895 b       214.7034210  Y                      N    +
+ 44    815.341868 c       326.9963690  Y                      N    +
+ 45    976.399143 a       24.9490881  Y                      N    +
+ 46 1004.258880 e       0.0000000  N                      Y    +
+ 47 1005.287817 f       0.0000000  N                      Y    +
+ 48 1006.013711 b       0.1864231  Y                      N    +
+ .......................................................................... +
+       Character table from group theory analysis of eigenvectors       +
+                         Point Group = 8, D2h                         +
+ (Due to LO/TO splitting this character table may not contain some symmetry +
+  operations of the full crystallographic point group.  Additional       +
+  representations may be also be present corresponding to split LO modes. +
+  A conventional analysis can be generated by specifying an additional null +
+  (all zero) field direction or one along any unique crystallographic axis  +
+  in %BLOCK PHONON_GAMMA_DIRECTIONS in <seedname>.cell.)                   +
+ .......................................................................... +
+  Rep  Mul | E 2 2 2 I m m m                            +
+          | --------------------------------                            +
+ a B3u 8 | 1  -1  -1 1  -1 1 1  -1                            +
+ b B1u 8 | 1 1  -1  -1  -1  -1 1 1                            +
+ c B2u 4 | 1  -1 1  -1  -1 1  -1 1                            +
+ d Au 4 | 1 1 1 1  -1  -1  -1  -1                            +
+ e Ag 8 | 1 1 1 1 1 1 1 1                            +
+ f B2g 8 | 1  -1 1  -1 1  -1 1  -1                            +
+ g B3g 4 | 1  -1  -1 1 1  -1  -1 1                            +
+ h B1g 4 | 1 1  -1  -1 1 1  -1  -1                            +
+ --------------------------------------------------------------------------

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向往诗与远方

1楼 2018-08-05 11:19:47

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

mhslee

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須要另外算 CASTEP IR , Raman 性質

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李明憲

2楼2018-08-09 21:37:54

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

15602295394

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引用回帖:

2楼: Originally posted by mhslee at 2018-08-09 21:37:54
須要另外算 CASTEP IR , Raman 性質

您好，算完声子谱之后就计算了IR Spectrum 和Raman spectrum只是想要得到对应振动模式就是对照着输出文件就好了是吗？谢谢

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向往诗与远方

3楼2018-08-10 23:03:12

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

mhslee

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引用回帖:

3楼: Originally posted by 15602295394 at 2018-08-10 23:03:12
您好，算完声子谱之后就计算了IR Spectrum 和Raman spectrum只是想要得到对应振动模式就是对照着输出文件就好了是吗？谢谢...

可得完整光譜。

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李明憲

4楼2018-08-16 02:22:29

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

ms初学

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请问声子谱没有虚频为什么说材料是动态稳定的

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5楼2018-09-23 19:38:22

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

a大大虫子

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引用回帖:

1楼: Originally posted by 15602295394 at 2018-08-05 11:19:47
大家好，我最近用castep计算得到声子谱，没有学过这方面的知识，想要求助如何有phonon.castep输出文件得到拉曼和红外活性的输出频率？谢谢

q-pt= 3 ( 0.000000 0.000000 0.000000) 0.0540540541 ...

用MS计算出的拉曼频率与振动模式的频率不一致，请问原因是什么

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6楼2018-12-12 11:01:49

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖