The ABINIT Users Mailing List ( CLOSED )

[Bo Qiu <200210qb@gmail.com>]

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