SO: problem in symmetry adaption

[Qadir K. Timerghazin]

Dear All,

When doing ECP spin-orbit calculation I've got the following message:

>   unexpected off diagonal block element in SO matrix.
>   The following matrix element is greater than the threshold of 10d-12:
>   row    = ibra =   6 ivsym(ibra) =  2  stls(ibra) =  1.1
>   column = iket =   5 ivsym(iket) =  1  stls(iket) =  1.1
>   aborting SO calculation in sym adapted spin basis
>   real part:             -0.00000075
>   imaginary part:         0.00000000
> 
>  ?Warning: problem in symmetry adaption. Using unsymmetrized basis
How does it affect the results of spin orbit calculation - are they
meaningful in that case? What might be possible reasons of such
problems and how generally avoid them?

-- 
Best regards,
 Qadir Timerghazin                       mailto:q_timerg at alcor.concordia.ca

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Qadir K. Timerghazin                 * Kadyr K. Timergazine
                                     *
Concordia University                 * Universitй Concordia
1455 De Maisonneuve Blvd St. West,   * 1455 Bvd De Maisonneuve Ouest
Montreal, Quebec,                    * Montrйal, Quйbec,
CANADA H3G 1M8                       * CANADA H3G 1M8
                                     *
Room: 1034-1                         * Salle: 1034-1
Phone: (514) 848 3360                * Tel: (514) 848 3360
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