[CPMD-list] WARNING! THE NUMBER OF GENERATED ATOMIC STATE IS LESS THAN THE NUMBER OF STATE

[Ari P Seitsonen]

Dear Eung-Gun,

   This warning only applies to the initial orbitals, in the following 
optimisation they are treated as any other orbitals. As far as I remember, 
those states which cannot be assigned an initial orbital are filled with 
random numbers (weighted with the length of the g vectors?).

     Greetings from safe Paris,

        apsi

-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
   Ari P Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
   CNRS & IMPMC, Université Pierre et Marie Curie
       4 place Jussieu, case 115 / F-75252 Paris
   Tel: +33-1-4427 7542, Fax: +33-1-4427 3785, GSM: +33-6-6736 3820

On Thu, 10 Nov 2005, Eung-Gun Kim wrote:

> Dear List Subscribers,
>
> When calculating unoccupied states, the number of requested states sometimes
> exceeds that of the so-called "generated atomic states."  In this case, a
> warning message, such as the following, shows up in the output:
>
>  ATRHO| WARNING! THE NUMBER OF GENERATED ATOMIC STATE (300)
>  ATRHO| WARNING! IS LESS THAN THE NUMBER OF STATE (360)
>  ATRHO| WARNING!    60 STATES ARE EQUAL TO ZERO
>  ATRHO| USE SECTION BASIS TO SPECIFY ATOMIC BASIS
>  ATRHO| CHARGE(R-SPACE):  302.000000      (G-SPACE):  302.000000
>
> However, the calculation proceeds and produces all the requested states.  I am
> wondering how those states beyond the limit are computed.
>
> Thanks very much for reading.
>
> Regards,
>
> EG Kim
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