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Writing model to 3D_Atomistic_Efield.check + Mode 15: performing Raman intensity calculation + + Mode number: 15 completed; time taken: 749.20 seconds + +----------------------------------------------------------------------------+ + 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 7760.56 seconds + +============================================================================+ + -------------------------------------------------------------------------- + + q-pt= 1 ( 0.000000 0.000000 0.000000) 1.000000 + + -------------------------------------------------------------------------- + + Acoustic sum rule correction < 3.086312 cm-1 applied + + N Frequency irrep. ir intensity active raman intensity active + + (cm-1) ((D/A)**2/amu) (A**4) + + + + 1 -0.014126 a 0.0000000 N 0.0000000 N + + 2 -0.014126 a 0.0000000 N 0.0000000 N + + 3 -0.008936 b 0.0000000 N 0.0000000 N + + 4 27.789489 a 106.1609260 Y 0.0000000 N + + 5 27.789489 a 106.1609260 Y 0.0000000 N + + 6 49.926397 c 0.0000000 N 2161686.1919368 Y + + 7 49.926397 c 0.0000000 N 8903505.8723042 Y + + 8 61.884336 b 96.1622046 Y 0.0000000 N + + 9 69.613494 d 0.0000000 N **************** Y + + 10 105.179391 a 0.9319397 Y 0.0000000 N + + 11 105.179391 a 0.9319397 Y 0.0000000 N + + 12 113.863873 b 0.1240992 Y 0.0000000 N + + 13 125.216964 c 0.0000000 N **************** Y + + 14 125.216964 c 0.0000000 N **************** Y + + 15 165.913527 d 0.0000000 N **************** Y + ÐÂÊÖ¼ÆËãramanÆ×£¬µ«ÊǼÆËãºó¾Í»á³öÏÖraman intensity activeµÄÖµ¹ý´ó£¨ÎÒÊÇÕâÑùÀí½âµÄ£©ÒÔÖÂÖ»´òÓ¡¡°**************** ¡±ÎÞ·¨ÏÔʾ¾ßÌåÊýÖµ£¬Çó¸ßÊÖ½â´ð£¬²»Ê¤¸Ð¼¤ |
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