Hi Yanming > To test the performance in several high symmetry q points, I still got > the results for phonon linewidth far away from the experimental data, > despite I obtained the good results for phonon.
there can be 1001 reasons why your calculation does not reproduce experimental results. First of all: don't assume that DFT calculations always reproduce experimental results! Are your results converged wrt k-points, broadening, etc., or not? Can you reproduce other theoretical results for the same systems, if available, for other or simpler systems, if not ? There are a few calculations of e-ph coefficients in the literature for simple metals. Have your PP's anything special? If they are ultrasoft, see the message from Malgorzata. All I can guarantee about electron-phonon interaction coefficients in PWscf is that they give good-looking results in Al under pressure and in MgB2. It is not (yet) a heavily tested part of the code. Paolo -- Paolo Giannozzi e-mail: giannozz at nest.sns.it Scuola Normale Superiore Phone: +39/050509412 Piazza dei Cavalieri 7 Fax: +39/050509417, 050563513 I-56126 Pisa, Italy Office: Lab. NEST, Via della Faggiola 19
