[Wien] Phonon calculation

[Peter Blaha]

Yes, something like this can be done and saves some time. But you need to be sure that
the symmetry for all these cases are the same.

If you make + and - displacments, you can be sure that these two structures
have the same symmetry.

The same is true for all structures with P1 symmetry, but this needs manual inspection.

What you can copy are the scf-densites, i.e.

cp case_1/case_1.clmsum  case_2/case_2.clmsum



Am 21.04.2015 um 22:12 schrieb Madesis Ioannis(John):
> Hello
>
> I am running some calculations using the phonopy software, and I had this idea-question. For example, I run the YBCO6.5, with 25 different displacements, wιth the
> corresponding 25 *.struct files. My question would be the following:
> Assuming I have just completed the run for the first displacement. Is there a way to transfer my converged data to the NEXT structure (plane waves+ orbitals), in order to
> minimize the number of iterations for the SCFs to come? I understand that it might be risky, however it would (probably) lead to a much faster convergence for the rest of
> the structures.
>

-- 
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Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
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