[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
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