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Fwd: imaginary phonon linewidths in electron-phonon calcualations


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  • From: asubedi <asubedi@gmail.com>
  • To: forum@abinit.org
  • Subject: Fwd: imaginary phonon linewidths in electron-phonon calcualations
  • Date: Fri, 17 Aug 2007 16:32:24 -0400
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Dear all,

I have been doing convergence study with respect to k points and
number of response functions for electron-phonon calculation of AlSb,
which has a zinc blende structure. I started with response functions
calculated at irreducible points generated by option ngkpt 2 2 2 and
kptopt 1.Then I did calculations with response functions calculations
at irreducible points generated by option ngkpt 4 4 4. However, when I
repeat the calculations with response functions calculated at
irreducible points generated by ngkpt 6 6 6 or 8 8 8, I get imaginary
phonon linewidths. Could anyone please tell me what is wrong. I have
attached *_1.in and *_4.in files (although _1.in file is incomplete as
response function calculation at 5 q points are done in another file).

Thanks,
Alaska

Attachment: AlSb_elphon6_1.in
Description: Binary data

Attachment: AlSb_elphon6_4.in
Description: Binary data

Attachment: AlSb_elphon6_4.out
Description: Binary data


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