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Does EPW work with molecules? 
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Joined: Thu Jul 14, 2016 6:09 am
Posts: 37
University: POSTECH (Korea)
Post Does EPW work with molecules?
Dear all,

I have a very basic question: does EPW work with isolated systems, e.g. a molecule or an impurity embedded in a host? I can get nice phonons and well-converged Wannier "bands" but the linewidths are very sketchy (huge numbers, sometimes negative)..

Average over degenerate eigenstates is performed
WARNING: only the eigenstates within the Fermi window are meaningful

ik = 1 coord.: 0.0000000 0.0000000 0.0000000
E( 2 )= -9.8328 eV Re[Sigma]= 556882.692179 meV Im[Sigma]= 3665612.597430 meV Z= -0.000007 lam= -144728.500178
E( 3 )= -9.5282 eV Re[Sigma]= 484766.032016 meV Im[Sigma]= 3212872.681330 meV Z= -0.000008 lam= -128575.472997
E( 4 )= -4.8362 eV Re[Sigma]= 1326556.197511 meV Im[Sigma]=10380784.583227 meV Z= -0.000002 lam= -405707.419581
E( 5 )= -4.7808 eV Re[Sigma]= 1376638.715106 meV Im[Sigma]= 8031046.455137 meV Z= -0.000003 lam= -317198.174890
E( 6 )= -2.5265 eV Re[Sigma]= 220249.500851 meV Im[Sigma]= 39104.298796 meV Z= 0.000422 lam= 2368.947719

any comment or help is very much appreciated!


Mon Sep 30, 2019 4:11 am
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