[Wien] Optimization convergence for phonon calculations.

[Luis Ogando]

Dear Prof. Blaha,

   Thank you very much!
           Luis

Em 26/01/2018 13:25, "Peter Blaha" <pblaha at theochem.tuwien.ac.at> escreveu:

> 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
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
> Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
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