[Wien] Phonon calculation

[Madesis Ioannis(John)]

First of all Prof.Marks, you really provided some invaluable help, and 
thank you.

The initial approach, by copying only the *.clmsum file, reduced the 
cycles from 20 to 12. By adding the extrapolation you suggested, the 12 
cycles were reduced to 10 for full convergence.

Using the non-distorted unit cell will surely be better, since 2 
differently distorted structures share N-2 same atoms (regarding atomic 
coordinates) were as ANY distorted structure has N-1 same atoms with the 
non-distorted. For the time being, I cannot use it in my script, but 
definitely, it is some food for thought.

Again, thank you, as everyone who contributed in this topic, for your 
time and your advises.

-- 
Ioannis Madesis (Μαδέσης Ιωάννης)
PhD Student
Atomic and Molecular Physics
Department of Physics
University of Crete
(0030)-210-6503598