Dear Cheng, >The "0.000000 0.000000 0.000000 " in the top line is the >q vector. What do the "10" and "3" mean? 10 is the number of broadening parameters (\sigma) to calculate the phonon linewidth due to electron-phonon interaction which contains production of double delta functions (so called gamma-function, for definitions please have a look at recently cited reference: http://arxiv.org/pdf/cond-mat/0504077 Starting value for \sigma is 0.005, final value is 0.05, this done to see how \lambda is converged with respect to \sigma.
3 means modes number, in Al, sure, there are 3 modes. >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. >What is unit of elctron-phonon coupling matrix element? Ry. 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: ??? <[email protected]> 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
