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

[Axel Kohlmeyer]

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

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

this is just concerning the initial guess, where code does not know
how to generate a guess for the unoccupied states. the calculation 
should proceed normally and the diagonalization should generate
states that are orthogonal to the occupied ones.

the alternative way would be to start from a completely random 
wavefunction, which may in some cases be beneficiary, especially
if the final state is somewhat different from the initial guess.

best regards,
    axel.

EGK> 
EGK> Thanks very much for reading.
EGK> 
EGK> Regards,
EGK> 
EGK> EG Kim
EGK> _______________________________________________
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EGK> CPMD-list at cpmd.org
EGK> http://cpmd.org/mailman/listinfo/cpmd-list
EGK> 

-- 
=======================================================================
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
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