[Pw_forum] Au relaxation error

[Axel Kohlmeyer]

On Thu, 8 May 2008, Mohamed.Majdoub at mail.uh.edu wrote:

MM> Dear users,

mohamed,

please _first_ study the online documentation, troubleshooting
tips and the mailing list archives. this error is one of the
most frequently reported ones...

cheers,
   axel.


p.s.: ...and while you are at it, please consider the policy here
to state your name and affiliation. thanks.

MM> 
MM> ----------------------------------------------------------------------------  
MM>    warning: symmetry operation #  2 not allowed.   fractional translation:
MM>        0.0139992 -0.0139992  0.0000000  in crystal coordinates
MM>      warning: symmetry operation #  7 not allowed.   fractional translation:
MM>        0.0069996 -0.0069996 -0.0069996  in crystal coordinates
MM>      warning: symmetry operation #  8 not allowed.   fractional translation:
MM>        0.0069996 -0.0069996  0.0069996  in crystal coordinates
MM>      warning: symmetry operation # 27 not allowed.   fractional translation:
MM>        0.0069996 -0.0069996 -0.0069996  in crystal coordinates
MM>      warning: symmetry operation # 28 not allowed.   fractional translation:
MM>        0.0069996 -0.0069996  0.0069996  in crystal coordinates
MM>      warning: symmetry operation # 29 not allowed.   fractional translation:
MM>        0.0139992 -0.0139992  0.0000000  in crystal coordinates
MM> .......
MM> 
MM>   Initial potential from superposition of free atoms
MM> 
MM>      starting charge  395.74037, renormalised to  396.00000
MM>      Starting wfc are atomic
MM> 
MM>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
MM>      from cdiaghg : error #       325
MM>      info =/= 0
MM>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
MM> 
MM>      stopping ...
MM> ------------------------------------------------------------------------
MM> 
MM> 
MM> 

-- 
=======================================================================
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
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.