[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?
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M U L T I P O L M O M E N T S
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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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