[Wien] Symmetry related

[Lawal Mohammed]

Dear Dr. Víctor Luaña,
Thanks so much for the explanation.
Kind regards 
Lawal Mohammed 


     On Saturday, May 2, 2015 5:10 PM, Víctor Luaña Cabal <victor at fluor.quimica.uniovi.es> wrote:
   

 On Sat, May 02, 2015 at 08:25:25AM +0000, Lawal Mohammed wrote:
> Dear Developers and Users
>  Please what is wrong in having P1 symmetry? I got P1 when I
> initialized supercell calculations. In the mail archive P1 is regarded
> as less efficient. How can I improve the symmetry at the same time
> maintaining same structure? Could somebody elaborate please.

Lawal,

1) Nothing is wrong. P1 eans that there is no rotational symmetry
  available in your crystal. Rotattion, reflection, inversion, etc.

2) Unfortunately symmetry elements (other than traslation) are used
  by the codes to refuce the computationl cost so it may represent
  bad news. Traslation is also used, but that is implicit, as
  you are using solid state codes designed for crystals.

3) This computer experiment may help you to understand: Take a simple
  compund and reduce the symetry progressively. You will see how the
  computer time required for the calculation increases. The less
  symmetry operations available the higher the cpu involved.
  Bad news if your disponibility of computer resources is limited.

Best regards,
            Dr. Víctor Luaña
--
    .  .    "Research is to see what everybody else has seen, and to
    / `' \  think what nobody else has thought"-- Albert Szent-Gyorgi
  /(o)(o)\  
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 |  |'`'`|  | (Mediocre is worse than good, but it is also worse than
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===(((==)))==================================+=========================
! Dr.Víctor Luaña, in silico chemist & prof. ! 
! Departamento de Química Física y Analítica ! 
! Universidad de Oviedo, 33006-Oviedo, Spain ! 
! e-mail:  victor at fluor.quimica.uniovi.es  ! 
! phone: +34-985-103491  fax: +34-985-103125 ! 
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