[Wien] Possible print error?

Christian Santiago Helman helman at tandar.cnea.gov.ar
Tue Sep 23 00:36:04 CEST 2008


Hi Wien users!
in the case.output2up/dn I have this specification

:PCS001: PARTIAL CHARGES SPHERE =  1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ

However when it shows the Bands compositions

 BAND#   1  E= -2.90673  WEIGHT= 0.0163934
                       L= 0     L= 1       Z2:      XY:    L= 2       Z2:
XYX2Y2    XZYZ:    L= 3
 QINSID:   0.0000  49.8724   0.0000  49.8724   0.0000   0.0000   0.0000
0.0000   0.0003
 Q(U)  :   0.0000   0.0030   0.0000   0.0030   0.0000   0.0000   0.0000
0.0000   0.0000
 Q(UE) :   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000
0.0000   0.0000

For L=1 there is a Z2 ??, but the nomenclature for partial charges sphere is
correct
is a print error?
thanks!!

-- 
Lic. Christian Helman
Unidad de Actividad Física
Centro Atómico Constituyentes-CNEA
Argentina
Tel:++54-11-6772-7102
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20080923/d95d802e/attachment.html


More information about the Wien mailing list