The ABINIT Users Mailing List ( CLOSED )

[Samantha Jenkins <Samantha.Jenkins@htu.se>]

Hello Abiniters,

I am running version 3.4.3 on an i686 linux machine, using the 
precompiled (Intel compiler) binaries, and I'm having a problem with the 
aim program.

Here's my abinis input file. The calculation describes a system 
containing only carbon atoms, modelled using the PBE GGA pseudopotential 
found in the file 06c.pbe_hgh

====== input file begins ======
# test of nanotube calculation
acell 14.336000 14.336000 2.437535
ntype 1
natom 24
type 24*1
xred
    0.3997833234E+01    0.7044926451E+00    0.3656302157E+01
    0.2610321348E+01    0.3111302319E+01    0.3656302157E+01
    0.1389562174E+01    0.3815332281E+01    0.3656302157E+01
   -0.1389562174E+01    0.3815332281E+01   -0.1218767386E+01
   -0.2610321348E+01    0.3111302319E+01   -0.1218767386E+01
   -0.3997833234E+01    0.7044926451E+00   -0.1218767386E+01
   -0.3997833234E+01   -0.7044926451E+00    0.3656302157E+01
   -0.2610321348E+01   -0.3111302319E+01    0.3656302157E+01
   -0.1389562174E+01   -0.3815332281E+01    0.3656302157E+01
    0.1389562174E+01   -0.3815332281E+01   -0.1218767386E+01
    0.2610321348E+01   -0.3111302319E+01   -0.1218767386E+01
    0.3997833234E+01   -0.7044926451E+00   -0.1218767386E+01
    0.3815332281E+01    0.1389562174E+01   -0.2437534772E+01
    0.3111302319E+01    0.2610321348E+01   -0.2437534772E+01
    0.7044926451E+00    0.3997833234E+01   -0.2437534772E+01
   -0.7044926451E+00    0.3997833234E+01    0.2437534772E+01
   -0.3111302319E+01    0.2610321348E+01    0.2437534772E+01
   -0.3815332281E+01    0.1389562174E+01    0.2437534772E+01
   -0.3815332281E+01   -0.1389562174E+01   -0.2437534772E+01
   -0.3111302319E+01   -0.2610321348E+01   -0.2437534772E+01
   -0.7044926451E+00   -0.3997833234E+01   -0.2437534772E+01
    0.7044926451E+00   -0.3997833234E+01    0.2437534772E+01
    0.3111302319E+01   -0.2610321348E+01    0.2437534772E+01
    0.3815332281E+01   -0.1389562174E+01    0.2437534772E+01
ecut 500 eV
ixc 11
znucl 6
toldfe 1.0E-2 eV
nkpt 10
kpt
    0.2500000000    0.2500000000    0.4750000000
    0.2500000000    0.2500000000    0.4250000000
    0.2500000000    0.2500000000    0.3750000000
    0.2500000000    0.2500000000    0.3250000000
    0.2500000000    0.2500000000    0.2750000000
    0.2500000000    0.2500000000    0.2250000000
    0.2500000000    0.2500000000    0.1750000000
    0.2500000000    0.2500000000    0.1250000000
    0.2500000000    0.2500000000    0.0750000000
    0.2500000000    0.2500000000    0.0250000000
wkpt 10*0.1D0
nstep 30
prtden 1

====== end of abinis input file ======

This calculation runs OK, converges in 12 SCF cycles and gives a nice 
electron density file. I've examined a 2D slice through this density 
file using cut3d, and the results look plausible.

Unfortunately, if I then run the aim program on this density 
information, using an empty aim.in file (or just containing the line 
'crit 2') and the core charge file for carbon downloaded from the 
website, the aim program seems to read the header info on the density 
file. It gets as far as showing me a list of the atomic positions 
preceded by the header line:

 ATOMS (index,at.number,position(xcart.))
 ========================================

and then I get the message '** Address Error **' and 'End of diagnostics'.

Can anyone duplicate this, and if possible suggest a fix ?

Many thanks in advance,
Samantha Jenkins