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dmzhang9783

金虫 (小有名气)

应助: 2 (幼儿园)
金币: 765.7
帖子: 81
在线: 192.7小时
虫号: 602130
注册: 2008-09-14
专业: 人工晶体

[求助] castep计算Raman出错

用castep6.0单机计算晶体的Raman光谱出错，分析结果时显示View Raman Spectrum: Found invalid field in the string ****************、
castep文档显示如下，请高手帮忙指点什么原因，怎么调整。

Vibrational Frequencies                         +
+                         -----------------------                         +
+                                                                         +
+ Performing frequency calculation at  1 wavevector  (q-pt )                +
+ ========================================================================== +
+                                                                         +
+============================================================================+
+                      Raman Intensity Progress Report                   +
+----------------------------------------------------------------------------+
+ RAMAN: Not a continuation; generating Raman intensities from beginning    +
+----------------------------------------------------------------------------+
+ Mode    1: not Raman active; calculation not required                   +
+ Mode    2: not Raman active; calculation not required                   +
+ Mode    3: not Raman active; calculation not required                   +
+ Mode    4: frequency out of range; calculation not required             +
+ Mode    5: frequency out of range; calculation not required             +
+ Mode    6: frequency out of range; calculation not required             +
+ Mode    7: frequency out of range; calculation not required             +
+ Mode    8: not Raman active; calculation not required                   +
+ Mode    9: not Raman active; calculation not required                   +
+ Mode 10: not Raman active; calculation not required                   +
+ Mode 11: performing Raman intensity calculation                      +
+ Mode number:  11 completed;                time taken: 186.98 seconds +
+ Mode 12: performing Raman intensity calculation                      +
+ Mode number:  12 completed;                time taken: 208.34 seconds +
+ Mode 13: performing Raman intensity calculation                      +
+ Mode number:  13 completed;                time taken: 208.26 seconds +
+ Mode 14: performing Raman intensity calculation                      +
+ Mode number:  14 completed;                time taken: 259.99 seconds +
+ Mode 15: performing Raman intensity calculation                      +
+ Mode number:  15 completed;                time taken: 221.46 seconds +
+ Checkpointing.....                                                       +

Writing model to TeO2-202792_Efield.check
+ Mode 16: performing Raman intensity calculation                      +
+ Mode number:  16 completed;                time taken: 232.38 seconds +
+ Mode 17: performing Raman intensity calculation                      +
+ Mode number:  17 completed;                time taken: 241.04 seconds +
+ Mode 18: performing Raman intensity calculation                      +
+ Mode number:  18 completed;                time taken: 210.84 seconds +
+ Mode 19: performing Raman intensity calculation                      +
+ Mode number:  19 completed;                time taken: 392.28 seconds +
+ Checkpointing.....                                                       +

Writing model to TeO2-202792_Efield.check
+ Mode 20: performing Raman intensity calculation                      +
+ Mode number:  20 completed;                time taken: 184.97 seconds +
+ Mode 21: not Raman active; calculation not required                   +
+ Mode 22: performing Raman intensity calculation                      +
+ Mode number:  22 completed;                time taken: 475.99 seconds +
+ Mode 23: performing Raman intensity calculation                      +
+ Mode number:  23 completed;                time taken: 208.28 seconds +
+ Mode 24: performing Raman intensity calculation                      +
+ Mode number:  24 completed;                time taken: 218.59 seconds +
+ Checkpointing.....                                                       +

Writing model to TeO2-202792_Efield.check
+ Mode 25: performing Raman intensity calculation                      +
+ Mode number:  25 completed;                time taken: 217.34 seconds +
+ Mode 26: performing Raman intensity calculation                      +
+ Mode number:  26 completed;                time taken: 207.15 seconds +
+ Mode 27: performing Raman intensity calculation                      +
+ Mode number:  27 completed;                time taken: 209.59 seconds +
+ Mode 28: performing Raman intensity calculation                      +
+ Mode number:  28 completed;                time taken: 225.56 seconds +
+ Mode 29: performing Raman intensity calculation                      +
+ Mode number:  29 completed;                time taken: 245.86 seconds +
+ Checkpointing.....                                                       +

Writing model to TeO2-202792_Efield.check
+ Mode 30: performing Raman intensity calculation                      +
*Warning* max. SCF cycles performed but system has not reached the groundstate.

Current total energy =  -4308.226305332    eV
(energy not corrected for finite basis set)

+ Mode number:  30 completed;                time taken: 560.71 seconds +
+ Mode 31: performing Raman intensity calculation                      +
+ Mode number:  31 completed;                time taken: 493.15 seconds +
+ Checkpointing.....                                                       +

Writing model to TeO2-202792_Efield.check
+ Mode 32: not Raman active; calculation not required                   +
+ Mode 33: performing Raman intensity calculation                      +
+ Mode number:  33 completed;                time taken: 323.62 seconds +
+ Mode 34: performing Raman intensity calculation                      +
+ Mode number:  34 completed;                time taken: 277.25 seconds +
+ Mode 35: not Raman active; calculation not required                   +
+ Mode 36: performing Raman intensity calculation                      +
+ Mode number:  36 completed;                time taken: 425.62 seconds +
+ Checkpointing.....                                                       +

Writing model to TeO2-202792_Efield.check
+----------------------------------------------------------------------------+
+ E N D O F R A M A N I N T E N S I T Y C A L C U L A T I O N  +
+       Raman intensity calculation completed in 6435.52 seconds       +
+============================================================================+
+ -------------------------------------------------------------------------- +
+  q-pt= 1 (  0.000000  0.000000  0.000000)    1.000000                +
+ -------------------------------------------------------------------------- +
+  Acoustic sum rule correction <  72.289365 cm-1 applied                   +
+    N    Frequency irrep. ir intensity active  raman intensity active +
+             (cm-1)       ((D/A)**2/amu)                (A**4)    +
+                                                                         +
+    1 -141.353774 a       0.0000000  N          0.0000000  Y    +
+    2 -133.650404 b       0.0000000  N          0.0000000  Y    +
+    3 -130.659748 c       0.0000000  Y          0.0000000  N    +
+    4 -124.057770 d       18.7595548  Y          0.0000000  Y    +
+    5 -124.057770 d       18.7595548  Y          0.0000000  Y    +
+    6    -67.296250 d       17.6776678  Y          0.0000000  Y    +
+    7    -67.296250 d       17.6776678  Y          0.0000000  Y    +
+    8    -0.019097 c       0.1391555  N          0.0000000  N    +
+    9    -0.014453 d       1.4652086  N          0.0000000  N    +
+ 10    -0.014453 d       1.4652086  N          0.0000000  N    +
+ 11    120.072589 b       0.0000000  N    ****************  Y    +
+ 12    120.190952 d       0.7249437  Y    ****************  Y    +
+ 13    120.190952 d       0.7249437  Y    ****************  Y    +
+ 14    167.833620 a       0.0000000  N    ****************  Y    +
+ 15    213.985451 d       14.4402079  Y    ****************  Y    +
+ 16    213.985451 d       14.4402079  Y    ****************  Y    +
+ 17    225.728361 d       1.9587804  Y    ****************  Y    +
+ 18    225.728361 d       1.9587804  Y    47354644.6063660  Y    +
+ 19    267.569480 a       0.0000000  N    ****************  Y    +
+ 20    270.030911 b       0.0000000  N    ****************  Y    +
+ 21    292.560713 c       4.0831002  Y          0.0000000  N    +
+ 22    332.115637 e       0.0000000  N    ****************  Y    +
+ 23    353.376815 d       0.0099737  Y    ****************  Y    +
+ 24    353.376815 d       0.0099737  Y    ****************  Y    +
+ 25    411.811079 d       0.1778055  Y    ****************  Y    +
+ 26    411.811079 d       0.1778055  Y    38334007.2553008  Y    +
+ 27    430.126136 d       2.2836058  Y    ****************  Y    +
+ 28    430.126136 d       2.2836058  Y    ****************  Y    +
+ 29    453.010831 e       0.0000000  N    ****************  Y    +
+ 30    500.413902 e       0.0000000  N    ****************  Y    +
+ 31    510.096572 a       0.0000000  N    ****************  Y    +
+ 32    511.534201 c       0.0009255  Y          0.0000000  N    +
+ 33 1095.167388 b       0.0000000  N    ****************  Y    +
+ 34 1096.126150 a       0.0000000  N    194096.9323934  Y    +
+ 35 1101.515986 c       707.3746575  Y          0.0000000  N    +
+ 36 1171.332882 e       0.0000000  N    ****************  Y    +
+ .......................................................................... +
+       Character table from group theory analysis of eigenvectors       +
+                         Point Group =  14, D4                         +
+ .......................................................................... +
+  Rep  Mul | E 2 4  2'  2"                                        +
+          | --------------------                                        +
+ a B2 5 | 1 1  -1 1  -1                                        +
+ b B1 4 | 1 1  -1  -1 1                                        +
+ c A2 5 | 1 1 1  -1  -1                                        +
+ d E    9 | 2  -2 0 0 0                                        +
+ e A1 4 | 1 1 1 1 1                                        +
==============================================================================

==============================================================================
+                         Raman Intensity Tensors                         +
+----------------------------------------------------------------------------+
+ Mode number: 1 Raman tensor    Depolarisation Ratio                +
+    0.0000 0.0000 0.0000    0.000000                            +
+    0.0000 0.0000 0.0000                                           +
+    0.0000 0.0000 0.0000                                           +
+                                                                         +
+ Mode number: 2 Raman tensor    Depolarisation Ratio                +
+    0.0000 0.0000 0.0000    0.000000                            +
+    0.0000 0.0000 0.0000                                           +
+    0.0000 0.0000 0.0000                                           +
+                                                                         +
+ Mode number: 3 Raman tensor    Depolarisation Ratio                +
+    0.0000 0.0000 0.0000    0.000000                            +
+    0.0000 0.0000 0.0000                                           +
+    0.0000 0.0000 0.0000                                           +
+                                                                         +
+ Mode number: 4 Raman tensor    Depolarisation Ratio                +
+    0.0000 0.0000 0.0000    0.000000                            +
+    0.0000 0.0000 0.0000                                           +
+    0.0000 0.0000 0.0000                                           +
+                                                                         +
+ Mode number: 5 Raman tensor    Depolarisation Ratio                +
+    0.0000 0.0000 0.0000    0.000000                            +
+    0.0000 0.0000 0.0000                                           +
+    0.0000 0.0000 0.0000                                           +
+                                                                         +
+ Mode number: 6 Raman tensor    Depolarisation Ratio                +
+    0.0000 0.0000 0.0000    0.000000                            +
+    0.0000 0.0000 0.0000                                           +
+    0.0000 0.0000 0.0000                                           +
+                                                                         +
+ Mode number: 7 Raman tensor    Depolarisation Ratio                +
+    0.0000 0.0000 0.0000    0.000000                            +
+    0.0000 0.0000 0.0000                                           +
+    0.0000 0.0000 0.0000                                           +
+                                                                         +
+ Mode number: 8 Raman tensor    Depolarisation Ratio                +
+    0.0000 0.0000 0.0000    0.000000                            +
+    0.0000 0.0000 0.0000                                           +
+    0.0000 0.0000 0.0000                                           +
+                                                                         +
+ Mode number: 9 Raman tensor    Depolarisation Ratio                +
+    0.0000 0.0000 0.0000    0.000000                            +
+    0.0000 0.0000 0.0000                                           +
+    0.0000 0.0000 0.0000                                           +
+                                                                         +
+ Mode number:  10 Raman tensor    Depolarisation Ratio                +
+    0.0000 0.0000 0.0000    0.000000                            +
+    0.0000 0.0000 0.0000                                           +
+    0.0000 0.0000 0.0000                                           +
+                                                                         +
+ Mode number:  11 Raman tensor    Depolarisation Ratio                +
+  -447.4208 29.8289 0.0000    0.323042                            +
+ 29.8289 -447.4208 0.0000                                           +
+    0.0000 0.0000**********                                           +
+                                                                         +
+ Mode number:  12 Raman tensor    Depolarisation Ratio                +
+ -1512.2586 -877.0492  445.0200    0.499159                            +
+  -877.0492 -427.2134  456.7618                                           +
+ 445.0200  456.7618  362.5293                                           +
+                                                                         +
+ Mode number:  13 Raman tensor    Depolarisation Ratio                +
+  -643.7019  123.4949 76.2873    0.445689                            +
+ 123.4949 3556.9225 -239.4391                                           +
+ 76.2873 -239.4391 3.9555                                           +
+                                                                         +
+ Mode number:  14 Raman tensor    Depolarisation Ratio                +
+    3.1376 0.0000 0.0000    0.333401                            +
+    0.0000 -2.4627 0.0000                                           +
+    0.0000 0.0000-5523.3389                                           +
+                                                                         +
+ Mode number:  15 Raman tensor    Depolarisation Ratio                +
+ 13.1112 64.2498 -678.8504    0.357422                            +
+ 64.2498  159.4358-1151.3934                                           +
+  -678.8504-1151.3934 4512.2179                                           +
+                                                                         +
+ Mode number:  16 Raman tensor    Depolarisation Ratio                +
+ -13.8652  -42.2623 -698.1982    0.364077                            +
+ -42.2623  116.0517  965.2767                                           +
+  -698.1982  965.2767 4014.2673                                           +
+                                                                         +
+ Mode number:  17 Raman tensor    Depolarisation Ratio                +
+ 148.3702  179.7877-1592.2124    0.418928                            +
+ 179.7877  198.4910-1426.2147                                           +
+ -1592.2124-1426.2147 3758.6917                                           +
+                                                                         +
+ Mode number:  18 Raman tensor    Depolarisation Ratio                +
+ 106.3957  261.1817 -185.5718    0.344897                            +
+ 261.1817  635.4637 -450.6099                                           +
+  -185.5718 -450.6099  290.2011                                           +
+                                                                         +
+ Mode number:  19 Raman tensor    Depolarisation Ratio                +
+    4.4311 0.0000 0.0000    0.333392                            +
+    0.0000 -4.0311 0.0000                                           +
+    0.0000 0.0000-3850.3341                                           +
+                                                                         +
+ Mode number:  20 Raman tensor    Depolarisation Ratio                +
+ ******************** 0.0000    0.319134                            +
+ ******************** 0.0000                                           +
+    0.0000 0.0000**********                                           +
+                                                                         +
+ Mode number:  21 Raman tensor    Depolarisation Ratio                +
+    0.0000 0.0000 0.0000    0.000000                            +
+    0.0000 0.0000 0.0000                                           +
+    0.0000 0.0000 0.0000                                           +
+                                                                         +
+ Mode number:  22 Raman tensor    Depolarisation Ratio                +
+  1749.6916 0.0000 0.0000    0.001614                            +
+    0.0000 1749.6916 0.0000                                           +
+    0.0000 0.0000 2037.2011                                           +
+                                                                         +
+ Mode number:  23 Raman tensor    Depolarisation Ratio                +
+ 304.6602 -132.3040-1585.4125    0.668597                            +
+  -132.3040 56.8678  627.3645                                           +
+ -1585.4125  627.3645  573.3969                                           +
+                                                                         +
+ Mode number:  24 Raman tensor    Depolarisation Ratio                +
+ -2024.0973 -684.9728 -196.4764    0.351680                            +
+  -684.9728 -228.7287  -62.3187                                           +
+  -196.4764  -62.3187 52.6121                                           +
+                                                                         +
+ Mode number:  25 Raman tensor    Depolarisation Ratio                +
+  1624.7314 6.2217 -777.0112    0.738792                            +
+    6.2217-2218.8593 -660.8720                                           +
+  -777.0112 -660.8720  175.7096                                           +
+                                                                         +
+ Mode number:  26 Raman tensor    Depolarisation Ratio                +
+ -10.5171  -50.9976 -130.5755    0.355438                            +
+ -50.9976  152.5319  351.0349                                           +
+  -130.5755  351.0349  770.8275                                           +
+                                                                         +
+ Mode number:  27 Raman tensor    Depolarisation Ratio                +
+  -614.5057 -108.7713 -735.9093    0.740159                            +
+  -108.7713  284.1529 -820.9187                                           +
+  -735.9093 -820.9187  556.5100                                           +
+                                                                         +
+ Mode number:  28 Raman tensor    Depolarisation Ratio                +
+  -198.0766 -279.0781-5977.8015    0.696888                            +
+  -279.0781 -341.1318-5306.9119                                           +
+ -5977.8015-5306.9119 4128.3623                                           +
+                                                                         +
+ Mode number:  29 Raman tensor    Depolarisation Ratio                +
+ 25345.9637 0.0000 0.0000    0.452681                            +
+    0.000025345.9637 0.0000                                           +
+    0.0000 0.0000**********                                           +
+                                                                         +
+ Mode number:  30 Raman tensor    Depolarisation Ratio                +
+ ********** 0.0000 0.0000    0.119089                            +
+    0.0000********** 0.0000                                           +
+    0.0000 0.0000**********                                           +
+                                                                         +
+ Mode number:  31 Raman tensor    Depolarisation Ratio                +
+ 11.3964 0.0000 0.0000    0.337793                            +
+    0.0000 4.1798 0.0000                                           +
+    0.0000 0.0000-1947.4703                                           +
+                                                                         +
+ Mode number:  32 Raman tensor    Depolarisation Ratio                +
+    0.0000 0.0000 0.0000    0.000000                            +
+    0.0000 0.0000 0.0000                                           +
+    0.0000 0.0000 0.0000                                           +
+                                                                         +
+ Mode number:  33 Raman tensor    Depolarisation Ratio                +
+ ******************** 0.0000    0.170219                            +
+ ******************** 0.0000                                           +
+    0.0000 0.000013855.8928                                           +
+                                                                         +
+ Mode number:  34 Raman tensor    Depolarisation Ratio                +
+ 10.1999 0.0000 0.0000    0.291469                            +
+    0.0000 65.7245 0.0000                                           +
+    0.0000 0.0000 -4.1884                                           +
+                                                                         +
+ Mode number:  35 Raman tensor    Depolarisation Ratio                +
+    0.0000 0.0000 0.0000    0.000000                            +
+    0.0000 0.0000 0.0000                                           +
+    0.0000 0.0000 0.0000                                           +
+                                                                         +
+ Mode number:  36 Raman tensor    Depolarisation Ratio                +
+    2.0005 0.0000 0.0000    0.333323                            +
+    0.0000 2.0005 0.0000                                           +
+    0.0000 0.0000**********                                           +
+                                                                         +
+----------------------------------------------------------------------------+

???????????????????????????????????????????????????????????????????????????????
   ERROR calculating ionic contribution to permittivity
   tiny or imaginary frequency    124.058    * i cm-1 detected
   Ionic Permittivity is divergent or infinite.
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