Dear Developers, 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? Best Regards, -- Mohsen Modarresi, PhD student of Solid State Physics, Ferdowsi University of Mashhad, Iran. Phone +98-913-345-2131 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130618/4522d49c/attachment.html
