The ABINIT Users Mailing List ( CLOSED )

[Xavier Gonze <gonze@pcpm.ucl.ac.be>]

Dear Alex,

For a c-base centered lattice corresponding to a conventional cell

with parameters a b c , I think the simplest is to use

acell 3*1

rprim a/2  b/2 0

          -a/2 b/2 0

           0    0     c

Xavier

On 10 Nov 2007, at 20:22, Alex D wrote:

Thank you for the answer but I'm looking for the rprim of  a base-centered orthorhombic system like alpha-Ga

Yours

----- Original Message ----
From: Anglade Pierre-Matthieu <anglade@gmail.com>
To: forum@abinit.org
Sent: Tuesday, November 6, 2007 9:36:26 AM
Subject: Re: [abinit-forum] rprim

Hi,

For an orthorombic system you can use either:
rprim 1 0 0 0 1 0 0 0 1
acell a b c
or
rprim 1 0 0 0 b/a 0 0 0 c/a
acell a
or any variant of the later

regards,

PMA

On 11/5/07, alexz2591@yahoo.com <alexz2591@yahoo.com> wrote:
> Dear users,
>
> I'm looking for the rprim value of an orthormobic base-centered crystal, Could you help me?
> Thank you
>


--
Pierre-Matthieu Anglade

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