[Wien] about Harmonic expansion

liyh lyhua at fudan.edu.cn
Fri Jan 14 07:57:14 CET 2005


Dear Wien users,

        I want to know the detail of harmonic expansion used in wien2k.
This is part of case.output0, I dont know its meaning, could you give me an explan?
     ------------------------------
                              M U L T I P O L M O M E N T S
                              ------------------------------


   ATOM=  1   Si1          Z=14.00   LM=  6     POSITION=  0.875  0.375  0.375

   L=  0   M= 0   SPHERE MM =   0.629969486  0.000000000
   L=  4   M= 0   SPHERE MM =   0.137908491  0.000000000
   L=  4   M= 4   SPHERE MM =   0.082416087  0.000000000
   L=  6   M= 0   SPHERE MM =  -0.038451045  0.000000000
   L=  6   M= 4   SPHERE MM =   0.071935319  0.000000000
   L= -3   M= 2   SPHERE MM =   0.000000000  0.281234883


   ATOM=  1   Si1          Z=14.00   LM=  6     POSITION=  0.875  0.375  0.375

   L=  0   M= 0   PLANE WAVE MULTIPOLMOMENT =   0.552128554  0.000000000
   L=  4   M= 0   PLANE WAVE MULTIPOLMOMENT =  -0.136937612  0.000000000
   L=  4   M= 4   PLANE WAVE MULTIPOLMOMENT =  -0.081835876  0.000000000
   L=  6   M= 0   PLANE WAVE MULTIPOLMOMENT =   0.038123303  0.000000000
   L=  6   M= 4   PLANE WAVE MULTIPOLMOMENT =  -0.071322169  0.000000000
   L= -3   M= 2   PLANE WAVE MULTIPOLMOMENT =   0.000000000 -0.279651825

   ATOM=  1   Si1          Z=14.00   LM=  6     POSITION=  0.875  0.375  0.375

   L=  0   M= 0   PSEUDO MULTIPOLMOMENT     =   1.182098040  0.000000000
   L=  4   M= 0   PSEUDO MULTIPOLMOMENT     =   0.000970878  0.000000000
   L=  4   M= 4   PSEUDO MULTIPOLMOMENT     =   0.000580211  0.000000000
   L=  6   M= 0   PSEUDO MULTIPOLMOMENT     =  -0.000327742  0.000000000
   L=  6   M= 4   PSEUDO MULTIPOLMOMENT     =   0.000613150  0.000000000
   L= -3   M= 2   PSEUDO MULTIPOLMOMENT     =   0.000000000  0.001583058
   L=  4   M=-4   PSEUDO MULTIPOLMOMENT     =   0.000580211  0.000000000
   L=  6   M=-4   PSEUDO MULTIPOLMOMENT     =   0.000613150  0.000000000
   L= -3   M=-2   PSEUDO MULTIPOLMOMENT     =   0.000000000 -0.001583058

Best wish to you!
 Yonghua




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