[Wien] Phonon calculation

[Madesis Ioannis(John)]

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