[xcrysden] pw.inp question

[Ary Junior]

Hi Tone, the problem is solved... when I set in ~/.bashrc:

XCRYSDEN_TOPDIR=/usr/local/XCrySDen-1.4.1bin-static
XCRYSDEN_SCRATCH=/home/aryjr/xcrys_tmp
export XCRYSDEN_TOPDIR XCRYSDEN_SCRATCH
PATH="$XCRYSDEN_TOPDIR:$PATH:$XCRYSDEN_TOPDIR/scripts:$XCRYSDEN_TOPDIR/util"

Thanks very much!!!

On Feb 13, 2008 10:25 AM, Ary Junior <aryjunior at gmail.com> wrote:

> Thanks for your answer Tone, but the problem persist... If I try to
> execute by hands:
>
> /opt/XCrySDen-pre1.5bbin-semishared/bin/xsf2xsf
> ~/xcrys_tmp/xc_10580/pwi2xsf.xsf_out
> ~/xcrys_tmp/xc_10580/pwi2xsf.xsf_out.raw 3
>
> The file pwi2xsf.xsf_out.raw was generated with content:
>
> DIM-GROUP
> 3 1
>
>  PRIMVEC
>    0.000000000    2.714999457    2.714999457
>    2.714999457    0.000000000    2.714999457
>    2.714999457    2.714999457    0.000000000
>
>  CONVVEC
>    0.000000000    2.714999457    2.714999457
>    2.714999457    0.000000000    2.714999457
>    2.714999457    2.714999457    0.000000000
>
>  PRIMCOORD
> 2 1
>  14     0.000000000    0.000000000    0.000000000
>  14     1.357499729    1.357499729    1.357499729
>
> []s
>
> Ary Junior
>
>
> On Feb 13, 2008 9:42 AM, Tone Kokalj <tone.kokalj at ijs.si> wrote:
>
> > On Wed, 2008-02-13 at 09:05 -0200, Ary Junior wrote:
> > > Ok, but the problem happens in a few machines in the lab, not all...
> > > The pw.inp file is OK... I'm using Debian 4.0 and
> > > after an upgrade, the software has stopped working... I'm trying to
> > > understand what package is responsible for it...
> >
> > Your are right, if this has happened after system upgrade, it has to be
> > some software-related issue. Actually, the version 1.4.1 is a bit
> > outdated, hence you may try the "latest" version, i.e.:
> >
> > http://www.xcrysden.org/download/xc-latest-linuxPC-semishared.tar.gz
> >
> > Regards, Tone
> >
> > PS: I am using Debian as well (hence I would be surprised if the problem
> > will persist)
> >
> > _______________________________________________
> > XCrySDen mailing list
> > XCrySDen at democritos.it
> > http://www.democritos.it/mailman/listinfo/xcrysden
> >
>
>
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