ABINIT Discussion Forums

Hi all,
I have been using the postprocessing tool aim for a short period (i.e. I'am new at this), and I have encountered the following death message :

[...]
r < rmin iat= 6 ipos= 23
:STEP 8 r= 3.80867238 iat= 6 ipos= 23 time(sec)= 0.03000 nstep= 142
TIME EXCEEDED 5 min IN FOLLOW
h0 = 5.00000000000000028E-002 h = 2.2197799317573832 h0old = 5.00000000000000028E-002 dg = 2.02722814692051900E-003
facf = 0.30000001192092896

I didn't find any reference to it anywere... Thus my post. So is there a 'simple' way to deal with this ? Or should I change the limiting value (fixed to 300 sec in the source) ?

Thanks for your help !

Emmanuel


Here are some more details :
- the version is 6.2.1 ;
- my system is a molecule of 44 atoms (26C, 2N and 16H), placed in the center of a cell of 29x12x8 Angstrom ;
- I've use PAW to generate the density file, with ecutdg=40 Ry ;
- the core densities are the default ones provided on the website.

The input file used is :

crit 2 # determine the critical points
surf 1 # build the Bader surface
gpsurf 1 # output for GNUplot
irho 1 # drives the integration of the Bader charge
ivol 1 # drives the integration of the Bader volume

atom 6 # The basin of attraction of this atom will be examined

#Parameter
nsa 1 # 3
nsb 1 # 3
nsc 2 # 3

In the PAW case are you certain you need the core charges? The files at http://www.abinit.org/downloads/core_electron were generated by a norm conserving code...

The error in follow is probably correct - it is getting lost somewhere... Have you tried the other tool you cited in your other post with the full charge in the PAW case?

cheers

Matthieu