The ABINIT Users Mailing List ( CLOSED )

[matthieu verstraete <Matthieu.Verstraete@ulg.ac.be>]

try removing the # comments and the ./ path characters. That may be
the problem (shouldn't but you never know)

Matthieu

On Mon, Feb 22, 2010 at 10:37 PM, Bo Qiu <200210qb@gmail.com> wrote:
> Hi,
>
> I've done a bulk calculation using ABINIT, and the _DEN file is there.
> However, when I tried to use "aim" to do charge analysis, it just won't
> start. Could you please help me with this? Thanks a lot!
>
> The version of ABINIT I'm using : 5.8
> I typed in:
> aim < test.files
> error I got immediately:
> err opening input file
>
> files I have:
> 51-Sb.8.fc  52-Te.8.fc  aim*  test.files  test.in  trf1o_DEN
> The bulk calculation was done using HGH-GGA w/ S-O correction.
>
> test.files:
> ------------------
> ./test.in    # input-file
> ./trf1o_DEN   # valence density (output of ABINIT)
> ./test      # the root of the different output files
> ./51-Sb.8.fc
> ./52-Te.8.fc     # core density files (in the same order as
> ------------------
>
> test.in:
> ------------------
> surf  1  # build the Bader surface
> crit  2  # determine the critical points
> atom  1  # The basin of attraction of atom 1 will be examined
> #gpsurf 1  # output for GNUplot
> irho  1   # drives the integration of the Bader charge
>
> #Parameter
>
> # nsa 2  #  one might gain a bit of cpu time
> # nsb 2  #  by using these values, smaller than the default
> # nsc 2
>
> inpt 50      # This value is suitable
> ntheta 20     # This value is much too small
> nphi 20       # This value is much too small
> thetamax   1.57079632679  # These two variables define an octant
> phimax   1.57079632679    #
> atrad  1.7
> radstp 0.03
> ratmin 1.0
> maxatd 8.0   # The starting atoms within this distance are sufficient
> maxcpd 5.0
> lgrad2 1.0d-4  # Such loose criteria are needed to catch all the CPs.
> lstep2 1.0d-4  #
> -------------------
>
> Thanks,
> Bo
>



-- 
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Prof. Matthieu Verstraete

Universite de Liège
Institut de Physique, Bat. B5, 3/7
Allée du 6 aout, 17
B- 4000 Sart Tilman, Liège
Belgium

Associate member European Theoretical Spectroscopy Facility (ETSF
http://www.etsf.eu)

Phone : +32 4 366 90 17
Fax   : +32 4 366 36 29

Mail : matthieu.verstraete@ulg.ac.be
          matthieu.jean.verstraete@gmail.com