[Wien] RE : Re: mini_lapw !!!!!!!!!

[nadia iles]

Before runinig mini_lapw, in the scf files the forces
along z axis are in mRy/a.u:
at1 =0
at2=0
at3=10.115
at4=12.071
at5=-87.748
at6=27.757

As mentionned in optimisation notes in the wien web
site, when Forces are greater than 5 mRy/a.u, then we
must relax our structure. After relaxation in the file
case.scf_mini, the forces became:
  
at1 =0
at2=0
at3=18.313
at4=10.01
at5=-42.295
at6=0.577

and I obtain the previous error message and warning,
if my atoms don't need to be relaxed, why did I found
great forces values???????? 






--- Stefaan Cottenier
<Stefaan.Cottenier at fys.kuleuven.be> a écrit :

> 
> >The
> >file error is: mini.error, it contains : "Stop in
> >mini. Forces small" . 
> >
> If that 'error' message is true, then you can be
> happy: your structure 
> is sufficiently relaxed, as the final forces are
> sufficiently small.
> 
> >at the end of the scf_mini file
> >there is 2 warning:
> >1- Step size reduced due to overlapping spheres --
> >check RMT
> >2- You might have inconsistant Forces/energies.
> >  
> >
> Apparently two atoms came rather close to each other
> during the 
> relaxation procedure, and a 'collision' of the
> spheres was avoided by 
> moving them not so much. Nevertheless, this seems to
> have resulted in 
> small forces. Check with smaller spheres, and
> observe whether the forces 
> remain small. If they do, you should not further
> relax (assuming that 
> basis set, k-point sampling etc. are OK to yield
> good forces).
> 
> Stefaan
> 
> >I have changed RMTs but I'm waiting the scf cycles
> to
> >be finished to execute mini_lapw to relax the
> surface
> >atoms.
> >Can someone help to know the problems in my
> >calculations??? should I dispalece manualy atoms
> from
> >their original position to ensure the
> convergence???
> >advanced thanks.
> >ILES NADIA.
> >Laboratooire de Physique des Couches minces et
> >Matériaux pour l'Electronique.
> >
> >
> > 
> >
> >
> >	
> >
> >	
> >		
>
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