The ABINIT Users Mailing List ( CLOSED )

[Latévi Max LAWSON DAKU <Max.Lawson@unige.ch>]

Dear Abinit users,

I would like to perform an atom-in-molecule analysis,
but the calculations stop at the very beginning with
the following error message,:

« STOP err opening fc-file »

I've found this message only once in the sources, in
SRC/main/aim.F90:

«
do ii=1,natm
 iunt=unt+ii
 read(*,'(a)',iostat=ios) fcfile
 if (ios /=0) exit
 open(iunt,file=fcfile,status='old',form='formatted',iostat=ivst)
 if (ivst/=0) stop 'err opening fc-file'
end do
»

This suggests that the core density files cannot be found.
However my "aim.files" follows the conventions given in the
aim_help file:

«
/WORKDIR/aim.in
/WORKDIR/aim_DEN
/WORKDIR/aim
/WORKDIR/57-La.GGA.fc
/WORKDIR/12-Mg.GGA.fc
/WORKDIR/28-Ni.GGA.fc
»

and the fc-files do exist in the specified directory !!...

They have been generated using the fhiPP codes. I've checked
them against those available on the Abinit pages and they look
OK. This sounds like a silly file-location issue, but  I really don't
understand what's going on.

Thanks in advance for your help.

Best regards,
Max

--
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Latevi Max LAWSON DAKU
Departement de chimie physique 
Universite de Geneve - Sciences II
30, quai Ernest-Ansermet  
CH-1211 Geneve 4 
Switzerland 

Tel: (41) 22/379 6548 ++ Fax: (41) 22/379 6103
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