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dmzhang9783金蟲 (小有名氣)
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[求助]
castep計算Raman出錯
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用castep6.0單機計算晶體的Raman光譜出錯,分析結(jié)果時顯示View Raman Spectrum: Found invalid field in the string ****************、 castep文檔顯示如下,請高手幫忙指點什么原因,怎么調(diào)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. ??????????????????????????????????????????????????????????????????????????????? |
銅蟲 (小有名氣)
至尊木蟲 (職業(yè)作家)
資深木蟲

金蟲 (小有名氣)
木蟲 (正式寫手)
新蟲 (初入文壇)
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