[Pw_forum] Projected phonon DOS
Yansun Yao
yay451 at mail.usask.ca
Thu Aug 18 03:55:36 CEST 2005
Dear Pwscf users,
I am going to calculate the partial phonon DOS (phonon DOS contribution of a
choosen atom). I guess that I should use tetrahedra method and modify
matdyn.f90. But after reading matdyn.f90 and dost.f90, I am not very clear how
to do it.
My guess is the following:
At first,one needs to extract the contribution of a choosen atom for every
phonon frequency w(q). Then use this "partial" phonon frequency to calculate
"partial" phonon DOS in the subroutine dos_t. Is it right? If it is, I have no
clue know how to extract the "partial" frequency. Specifically, I don't know how
frequencies square w2() is calculated in matdyn.f90. I am new to this area so
maybe my guess is totally wrong. Could you give me some hints?
Could anybody help me? Thanks in advance!
Yansun Yao
University of Saskatchewan
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