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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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
请问声子谱没有虚频 为什么说材料是动态稳定的
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
，