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
<vic...@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)\
/`. \/ .'\ "Lo mediocre es peor que lo bueno, pero también es peor
/ '`'` \ que lo malo, porque la mediocridad no es un grado, es una
| \'`'`/ | actitud" -- Jorge Wasenberg, 2015
| |'`'`| | (Mediocre is worse than good, but it is also worse than
\/`'`'`'\/ bad, because mediocrity is not a grade, it is an attitude)
===(((==)))==================================+=========================
! Dr.Víctor Luaña, in silico chemist & prof. !
! Departamento de Química Física y Analítica !
! Universidad de Oviedo, 33006-Oviedo, Spain !
! e-mail: vic...@fluor.quimica.uniovi.es !
! phone: +34-985-103491 fax: +34-985-103125 !
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