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One more question regarding the electron-phonon implementation in QE. Is it possible to plot the band structure and the DOS including the electron phonon interaction in the calculations? <BR>
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Regards<BR>
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Elie Moujaes<BR>
University of Nottingham<BR>
NOttingham<BR>
NG7 2RD<BR>
UK<BR> <BR>
> From: giannozz@democritos.it<BR>> Date: Thu, 3 Feb 2011 07:38:58 +0100<BR>> To: pw_forum@pwscf.org<BR>> Subject: Re: [Pw_forum] computing electron phonon coefficients<BR>> <BR>> <BR>> On Feb 2, 2011, at 19:40 , Elie Moujaes wrote:<BR>> <BR>> > I am trying to compute the electron phonon coefficients for <BR>> > monolayer graphene (using the options elph=.true. and trans=.true.) <BR>> > in the ph.in file. I am using Espresso-4.2. The ph.x executable is <BR>> > stopping after some time with the message:<BR>> ><BR>> > At line 378 of file elphon.f90 (Unit 40 "/tmp/results-MOUJAES/ <BR>> > elphomonograph.a2Fsave")<BR>> > Traceback is not availabe, compile with -ftrace=frame or -ftrace=full<BR>> > Fortran runtime error : End of file<BR>> <BR>> before running the electron-phonon calculation, you have to run a non- <BR>> scf calculation<BR>> with an option (la2f or something like this) that produces the <BR>> required file (the one<BR>> that is missing here)<BR>> <BR>> P.<BR>> ---<BR>> Paolo Giannozzi, Dept of Chemistry&Physics&Environment,<BR>> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<BR>> Phone +39-0432-558216, fax +39-0432-558222<BR>> <BR>> <BR>> <BR>> <BR>> _______________________________________________<BR>> Pw_forum mailing list<BR>> Pw_forum@pwscf.org<BR>> http://www.democritos.it/mailman/listinfo/pw_forum<BR> </body>
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