[Pw_forum] Relaxation doesn't converge

[Pablo Aguado]

Dear Paolo,

>
> not a good suggestion. The reason why relaxation doesn't stop
> has nothing to do with cutoff: no convergence criteria was ever
> implemented for the 'damp-pr' algorithm.
>

That's weird, I made a previous relaxation of cubic PbTiO3 with
similar input and at the end I got

entering subroutine stress ...

          total   stress  (Ry/bohr**3)                   (kbar)     P=    0.00
  -0.00000001   0.00000000   0.00000000          0.00      0.00      0.00
   0.00000000  -0.00000001   0.00000000          0.00      0.00      0.00
   0.00000000   0.00000000  -0.00000001          0.00      0.00      0.00


     Parrinello-Rahman Damped Dynamics: convergence achieved, Efinal=
-333.75589821

How is that possible?

Pablo



-- 
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Pablo Aguado Puente
paguado at gmail.com
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