[Wien] Optimization convergence for phonon calculations.

[Peter Blaha]

Yes, of course for phonon calculations you have first to optimize the 
structure. And for that, TOLF should be reduced, because for phonons you 
should start with a structure which has "zero" (typically 0.1 to 0.01) 
forces.
tolf tells the code when to stop moving atoms.
-fc xx  tells the code to stop the scf when forces are converged to xx mRy.


On 01/26/2018 02:30 PM, Luis Ogando wrote:
> Dear Wien2k community,
> 
>     I would like to calculate phonon dispersion in a wurtzite system. 
> What convergence values (-ec , -cc and -fc) do you suggest to perform 
> the structure optimization before the forces calculation in the 
> distorted cells ? And for these forces calculation ?
> 
>     Just a curiosity, when optimizing internal parameters with MSR1a, 
> does "tolf" (case.inM) have any effect ?
>     All the best,
>                  Luis
> 
> 
> 
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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