[Wien] Possible print error?

[Peter Blaha]

Thanks for the mail.
Yes it is a typo in SRC_lapw2/psplit.f where the format no.6 is also 
used for pz (not only for d-states).

Christian Santiago Helman schrieb:
> 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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