[Wien] Phonon calculation

[Laurence Marks]

Please look in the UG at clmextrapol, and also what is done in the
optimize.job script created by x optimize. The clmextrapol utility is
designed for this type of issue.

___________________________
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
MURI4D.numis.northwestern.edu
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
On Apr 23, 2015 4:26 AM, "Madesis Ioannis(John)" <imadesis at physics.uoc.gr>
wrote:

> First of all, I want to apologize for sending yesterdays answer to a new
> topic.As it probably needs to be erased, you will find it as
> "msg12195.html". Hopefully, I am not doing the same mistake now.
> Continuing, I will copy that text here for proper continuity of the
> discussion.
>
> This is why I specified that I work with phonopy. Phonopy, (if you don't
> already know) requires all generated structures to be of P symmetry. To
> be honest, this is not always possible since I cannot override Wien2K
> algorith, which detects possible symmetries (initialization runs in
> batch mode, inside a home-made script). For phonopy, all atoms must be
> inequivalent, for proper results. Since I run FIRST all the
> initializations, and keep a log file, I am in position to tell if the
> spacegroup of all structures is P1, which again, is a primary target for
> a good phonopy calculation.
>
> So, your suggestion to decrease the duration of the convergence for the
> n+1 cases is to
>
> cp case_n/case_n.clmsum case_n+1/case_n+1.clmsum for 1<n<=Number of
> displacements
>
> after the initialization of the cases and the run of case_1.
> Are there any other files that could be transfered, therefor, enhance
> this idea even more?
>
> Today, I came to the realization, that the idea worked! I am currently
> running a calculation with 78 displacements.
> At #15 and greater, I replaced the recommended file, with the one
> proposed. The results so far, are the following:
> The first 14 structures required required 20-21 cycles for -cc 0.001 -ec
> 0.001 -fc 1 convergence. So, at this point I regard them as the "rule"
> for the duration.
> Of following 15 structures that have run since the replacement, 11
> required only 12 cycles, with the same convergence criteria. Checking
> the time of the last modification, I can see that the 12 cycles require
> 54 minutes, whereas the 20 cycles require 86. If one combines the
> "success rate" (so far) with the improvement in time for convergence
> (For the particular sample with 52 atoms), the result is 25%
> improvement, that could probably go up to 37%, depending on the
> following "success rate".
>
> --
> Ioannis Madesis (Μαδέσης Ιωάννης)
> PhD Student
> Atomic and Molecular Physics
> Department of Physics
> University of Crete
> (0030)-210-6503598
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