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Date: Thu, 30 Nov 2006 10:34:37 -0800
From: Dunyou Wang <dunyou.wang@pnl.gov>
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To: Andrew Chizmeshya <chizmesh@asu.edu>
CC: nwchem-users@emsl.pnl.gov
Subject: Re: [NWCHEM] Trivial (?) input problem
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Andrew,

The input is fine. I have no problem to finish the calculation using 
NWChem-5.0 version.

Best regards
Dunyou Wang

Andrew Chizmeshya wrote:
> Dear NWChem Users:
>
> I'm a new NWChem user, and I've encountered a stubborn problem with a 
> seemingly trivial input. Using the example on p.28 of the manual
>
> ------------------------------------------------------------------------
> *title "Nitrogen cc-pvdz SCF geometry optimization"
> geometry
>   N  0 0 0
>   N  0 0 1.08
> end
> basis
>   N library cc-pvdz
> end
> task scf optimize *
> ------------------------------------------------------------------------
>
> the run fails with the following error:
>
>
> ------------------------------------------------------------------------
>  *                               NWChem Input Module
>                                 -------------------
>
>
>                     Nitrogen cc-pvdz SCF geometry optimization
>                     ------------------------------------------
>
>  Scaling coordinates for geometry "geometry" by  1.889725989
>  (inverse scale =  0.529177249)
>
>  ORDER OF PRIMARY AXIS IS BEING SET TO 4
>  D4H symmetry detected
>
>           ------
>           auto-z
>           ------
>  ------------------------------------------------------------------------
>  geom_binvr: dsyev failed*********
>  ------------------------------------------------------------------------
>  ------------------------------------------------------------------------
>   current input line :
>      5: end
>  ------------------------------------------------------------------------
>  ------------------------------------------------------------------------
>  ------------------------------------------------------------------------
>  For more information see the NWChem manual at
>  http://www.emsl.pnl.gov/docs/nwchem/nwchem.html*
> ------------------------------------------------------------------------
>
> However, if I replace the geometry specification with
>
> *geometry
>    symmetry d2h
>    n 0 0 0.54
> end*
>
> then the run completes successfully. Any suggestions would be 
> appreciated? I'd like to be able to use cartesian positions and low 
> (or no) symmetry...
>
> Andrew Chizmeshya
>
> Dept of Chemistry
> Arizona State University
> Tempe AZ 85287
> (480)965-6072