The ABINIT Users Mailing List ( CLOSED )

["Nuno A. G. Bandeira" <nuno.bandeira@ist.utl.pt>]

David Vanderbilt wrote:

>  But it is strange if
> an improper combination was contributed in
> Work/079-Au/079-Au-ca--ts/, as these are normally tested before
> they are contributed.  Did you use what was there without any
> modification?  If so, you may wish to check with the author (see
> the README in that directory) to see if there is a known problem
> with it.

The file was used without any changes and it's attached to this email. 
It's also what comes packed with 4.6.3. Could you check in your records 
to see if it's identical and/or if you have a full-length output ?

Thanks for your help.

--
Nuno A. G. Bandeira, AMRSC
Graduate researcher and molecular sculptor
Inorganic and Theoretical Chemistry Group,
Faculty of Science
University of Lisbon - C8 building, Campo Grande,
1749-016 Lisbon,Portugal
http://cqb.fc.ul.pt/intheochem/nuno.html
Doctoral student @ IST,Lisbon
--
    1    0   -3    1    3               ifae,ifpsp,ifprt,ifplw,ilogd
   2.80     -2.4       1.6      40      rlogd,emin,emax,nnt
   1.0d-7   1.0d-6    0.5      500      thresh,tol,damp,maxit
gold 
  79.   0.0       -0.                   z,xion,exfact
  80.0       10.0       50.0            rmax,aasf,bbsf
   15    2                              ncspvs,irel
 100  2.      -5935.66                  nnlz,wwnl,ee
 200  2.      -1055.368                 nnlz,wwnl,ee
 210  6.      -1009.85                  nnlz,wwnl,ee
 300  2.       -251.83                  nnlz,wwnl,ee
 310  6.       -231.47                  nnlz,wwnl,ee
 320  10.0     -162.20                  nnlz,wwnl,ee
 400  2.0      -56.02                   nnlz,wwnl,ee
 410  6.0      -43.75                   nnlz,wwnl,ee
 420  10.0     -25.29
 430  14.0     -6.29
 500   2.0     -7.88
 510   6.0     -1.9
 600   1.0    -0.19
 610   0.5    -0.1
 520   9.5    -0.33