[Pw_forum] Electron-phonon coupling for Nickel

Mu, Sai mus1 at ornl.gov
Tue Dec 15 22:16:45 CET 2015


Dear QE users,
I am running some simple calculations for the phonon life-time in fcc-Nickel due to electron-phonon interaction.(method described here in: http://arxiv.org/abs/cond-mat/0504077) The q grid for phonon part is kept at 6*6*6. The K-point grid is checked with 18*18*18, 24*24*24 and 30*30*30.
When I turn on magnetism, I have some problems calculating the phonon line-width for the 30*30*30 K-point mesh.  The calculation gets stuck at a certain q point, and the last few lines of the elph output is as follows. The number under PW is zero, which is not the case for other q point. Can someone comment on this problem?  For nonmagnetic calculation, it is totally fine.
G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum         313     187      0                 3527     1639       0
Best,
Sai Mu
ORNL
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