[Pw_forum] Au relaxation error

[Mohamed.Majdoub at mail.uh.edu]

Dear Axel,



Thanks for pointing this out! I am already aware of it. I thought that
we only need to specify the single unit cell parameter. For my case, I
have like 6 unit cell aligned in one direction. How can I find out the
new lattice parameter and symmetry of the nanostructure (6 unit cell)? 

Your suggestions are welcomed!



Thanks in advance for your help!



Mohamed Sabri Majdoub

PhD candidate Mechanical Engineering

University of Houston, TX,USA


----- Original Message -----
From: Axel Kohlmeyer <akohlmey at cmm.chem.upenn.edu>
Date: Thursday, May 8, 2008 2:34 pm
Subject: Re: [Pw_forum] Au relaxation error
To: Mohamed.Majdoub at mail.uh.edu
Cc: pw_forum at pwscf.org

> 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.
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