[Wien] 'stop - follow, nstep > maxfoll' in aim

[Javier Fuhr]

Dear Kevin,

Your input file seems okay, I would suggest to increase MAXFOLL and try if 
with that you can solve the problem. If that does not work, it could be a 
problem with some discontinuity of the electron density between the 
muffin-tin and the interstitial region. Sometimes it is necessary to have a 
high value of GMAX, which control the description of the electron density on 
the interstitial region. If you continue having problem send me the struct 
and an clmsum files so that I can look at them.

Javier.

On Thursday July 10 2003 15:16, Kevin Jorissen wrote:
> Hello WIEN-users,
>
> I try to calculate the Bader-charge of an atom using the aim-program and a
> pretty default input-file case.inaim :
>
> SURF
> 1                          atom in center of surface
> 20 0.0 3.1415626535     theta, 20 points, from zero to pi/2
> 40 0.0 6.2831853072       phi, from pi/4 to  3 pi/4  (depends on
> symmetry!!) 0.07 0.8 4                 step along gradient line, rmin (when
> reached it assumes the gradient line ends at the atom), every 4th step it
> checks wether gr.path is behing/in front an already found surface
> 1.6 0.1                    initial R for search, step (a.u)
> 2 2 2                      nshell
> IRHO                       "INTEGRATE" rho
> WEIT                       WEIT (surface weights are available in
> case.surf), NOWEIT if surface put int by hand
> 30                         30 radial points outside min(RMIN,RMT)
> END
>
>
> For some materials this seems to work, i.e., it produces charges that
> appear reasonable and are only very slightly sensitive to some of the input
> options that I varied.
> In another case (a simple calculation for MnO2), the program stops rather
> soon and writes to the screen :
> follow
>
> Judging from case.outputaim, it has obviously not ended its task.  The last
> lines read :
> [...]
> distance to atom  -1    3.7027
>
> :PC   0.313181  0.686819
>
>  0.935392 -0.1506E-01 -0.2760E-01 -0.2066E+00  -3 -0.2493E+00  0.1862E+00
>
> :POSOUT   0.260640E+01  0.571596E+01  0.508372E+01
> :STEP    2 r=  2.41944033 iat=   0 ipos=   0 time(sec)=   1.95000 nstep= 
> : 68 POSINIT   0.308557E+01  0.614706E+01  0.324576E+01
>
>  We are inside a pseudo-atomo
>
> :POSOUT   0.266922E+01  0.573260E+01  0.504469E+01
> :STEP    3 r=  2.31944033 iat=   0 ipos=   0 time(sec)=   0.62000 nstep= 
> : 26 POSINIT   0.313195E+01  0.606144E+01  0.322298E+01
> :
>  :NSTEP gt maxfoll          501         500
>
> Of course, I could try to raise maxfoll.  But as the imposed limit of 500
> worked fine for other cases (using the same case.inaim), I suspect I'm
> making a mistake here, probably because I don't fully understand all the
> input options.
>
> Can anyone offer me some good advice ?
>
> Thanks,
>
> Kevin
> EMAT
> University of Antwerp
> Belgium
> kevin.jorissen at ua.ac.be
>
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-- 
----------------------------------------------------------
Javier Daniel FUHR
CRMC2-CNRS
Campus de Luminy, Case 913
13288 Marseille Cedex 9 - FRANCE

e-mail: fuhr at crmc2.univ-mrs.fr