[Wien] mini_lapw !!!!!!!!!

[Stefaan Cottenier]

>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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