The ABINIT Users Mailing List ( CLOSED )

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

Dear Hocine Megchiche,

The version of ABINIT that you are using is quite old.
It is about to be declared obsolete.
You should switch to version 4.1.4 or version 4.2.3 .

The bug that you have pobserved has been removed in version 4.0
and all subsequent versions. This was simply an error
in the formatting of a message, version 3.4.3 being
restricted to 192 symmetry operations only. The version
4.2.3 has a restriction to 384 symmetry operations.

You have this problem because your supercell is a perfect
supercell, with many more translational symmetry operations
(and combined translation - rotation - inversion) than a usual
primitive cell. In a primitive cell, the maximum number of symmetries
is 48. We had put the limit to 384=8*48 in order to be able
to treat some not too large perfect supercells. In your 2x2x2
FCC cell, you have a supercell made of 32 primitive cells, so that the
number of symmetry operations will be 48*32=1536 >> 384 . You might
put by hand this number at the line 259 : replace
msym=384
by
msym=1536
in the routine abinit.f , and recompile .

On the other hand, I am not sure that it is really useful
for you to deal with perfect supercells ! In this case,
just give a very small shift (10d-6 will be enough) to one atom,
in order to break many symmetries, and come back to
a reasonable number.

Good continuation,
Xavier Gonze

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hocine megchiche wrote:
> dear sir, abinit users,
> the version of abinit wich I use is :  
> linux pc version 3.4.3
> thamks for your time
> sincelly yours
>
> --- Xavier Gonze <gonze@pcpm.ucl.ac.be> a écrit : >
> homegchiche@yahoo.fr wrote:
>
> > > Dear Steven Homolya and abinit users,
> > > sorry in my last message and thanks for your
> >
> > response for my old questions
> >
> > > my problem now is I always have this message error
> >
> > when t tried to run 2x2x2 fcc supercell with abinit
> > : 
> >
> > > the message error is :
> > >
> > >
> > > Input/Output Error 169: Output file capacity
> >
> > exceeded
> >
> > >   In Procedure: symatm
> > >        At Line: 174
> > >
> > >      Statement: Formatted WRITE
> > >           Unit: Internal File
> > >  Record Number: 1
> >
> > What is the number of the version of ABINIT that you
> > are using ?