Dear Prof. Eyvaz, Thank you for your quick reply. >>In addition, I guess ?" 0.318816E-08 ?0.318816E-08 ?0.318816E-08" > >>are the elctron-phonon coupling matrix elements. > > No, they are frequencies in Ry. > I am not sure about they are frequencies. I checked the output file "'elph. 0.500000.-0.500000. 0.500000'". The second line is " 0.185711E-05 0.185711E-05 0.811344E-05". If they are frequencies in Ry, they can be translated to frequencies in cm^-1, like "0.2038 0.2038 0.8903 cm^-1". The frequencies value are much smaller than the values in file Al444.freq, as following: " 0.500000 -0.500000 0.500000 149.4236 149.4236 312.5294 " Therefore, I do not think the values in second line are frequencies. >>What is unit of elctron-phonon coupling matrix element? > > Ry.
If the value in second line are not EPC matrix elements, where can I find them? > > Bests, > Eyvaz. > ------------------------------------------------------------------- > Prof. Eyvaz Isaev, > Department of Physics, Chemistry, and Biology (IFM), Linkoping University, > Sweden > > Theoretical Physics Department, Moscow State Institute of Steel & Alloys, > Russia, > > isaev at ifm.liu.se, eyvaz_isaev at yahoo.com > > > > ----- Original Message ---- > From: ??? <yccheng.nju at gmail.com> > To: pw_forum at pwscf.org > Sent: Tue, January 4, 2011 10:24:49 PM > Subject: [Pw_forum] About Electron-Phonon Coupling matrix element in QE4.2.1 > > Dear PWscf users, > > In example07 in QE4.2.1, one can calculate electron phonon coupling in > Al. I have a question about the elctron-phonon coupling matrix element > unit in the ph.x output file. For example, there are some lines in the > file "elph. 0.000000. 0.000000. 0.000000" as following: > ============================================== > ? ? ? ? ? 0.000000 ? ? ?0.000000 ? ? ?0.000000 ? ?10 ? ? 3 > ?0.318816E-08 ?0.318816E-08 ?0.318816E-08 > ? ? Gaussian Broadening: ? 0.005 Ry, ngauss= ? 0 > ? ? DOS = ?1.338727 states/spin/Ry/Unit Cell at Ef= ?8.321708 eV > ? ? lambda( 1)= ?0.0000 ? gamma= ? ?0.00 GHz > ? ? lambda( 2)= ?0.0000 ? gamma= ? ?0.00 GHz > ? ? lambda( 3)= ?0.0000 ? gamma= ? ?0.00 GHz > ? ? Gaussian Broadening: ? 0.010 Ry, ngauss= ? 0 > ...... > ============================================== > The "0.000000 ? ? ?0.000000 ? ? ?0.000000 ? ?" in the top line is the > q vector. What do the "10" and "3" mean? > In addition, I guess ?" 0.318816E-08 ?0.318816E-08 ?0.318816E-08" in > the second line are the elctron-phonon coupling matrix elements. What > is unit of elctron-phonon coupling matrix element? > > Thank you in advance. > > Bests, > -- > Y. C. Cheng > Department of Physics > Nanjing University > Nanjing 210093 > P. R. China > Tel: 86-25-83592907 > Email: yccheng.nju at gmail.com > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Y. C. Cheng Department of Physics Nanjing University Nanjing 210093 P. R. China Tel: 86-25-83592907 Email: yccheng.nju at gmail.com
