The ABINIT Users Mailing List ( CLOSED )

[pascal boulet <pascal.boulet@univ-provence.fr>]

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Dear Asadi,

You can start with ecutsm=0.5 (recommended value by abinit) acell=
19.12, and dilatmx=1.1. Normally, you should not have more than 10%
(usually much smaller: 2-5%) of variation between the experimental and
calculated cell parameters.

Best regards
Pascal


asadidomakani@yahoo.com a écrit :
> Dear Abiniters,
>
> I wan to compute the optimal  lattice  parameter together with Convergence with
> respect to ecut to determine the best ecut . but  i don't know the values of
> dilatmx,ecutsm,acell for my program (optcell 1,ionmov  3).
> The exprimntal value of acell=19.12  .         
> thank you,
> Asadi
>

- --
Dr. pascal Boulet, computational chemist
Laboratoire Chimie Provence, UMR 6264
University of Aix-Marseille I
Avenue Escadrille Normandie-Niemen
13397 Marseille Cedex 20
France
**********
Tel. (+33) (0)491.63.71.17
Fax. (+33) (0)491.63.71.11
**********
http://www.lc-provence.fr
http://allos.up.univ-mrs.fr/boulet
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