[Pw_forum] Format of Dynamical Matrix
modaresi.mohsen at gmail.com
Tue Jun 18 10:08:08 CEST 2013
I am trying to understand the structure of ***.dyn** files (ph.x out puts).
I face with 3 questions and can not find any proper answers from the *.f90
files and previous discussions,
1) The Dynamical Matrix is calculated for two q points in each ***.dyn**
files. But the Diagolnalization is done for only the first q point. I
search in the *.f90 files and find the algorithm to calculate the q (star).
I can not understand what is the necessity of the second q point?
2) I expect a (3Nat*3Nat) for dynamical matrix so the eigen vectro which
are written in the end of file should be a (1*3*Nat) matrix but instead i
see a (3*3) matrix, for example (Real+Imaginary),
omega( 1) = 7.786434 [THz] = 259.729218 [cm-1]
( 1.000000 0.000000 0.000087 0.000000 -0.000130 0.000000 )
( 0.000344 0.000000 0.000028 0.000000 -0.000144 0.000000 )
( -0.000346 0.000000 0.000095 0.000000 -0.000016 0.000000 )
3) I also worked with Vibra in the Siesta package. In this code the
positive and negative displacement for atoms in each direction is
considered but i can not find the same procedure in the ph.x.
Could you please give a proper answer and provide a description of the out
put files of ph.x?
PhD student of Solid State Physics,
Ferdowsi University of Mashhad, Iran.
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the users