are you following example03 of PH? if so, skip the second scf calculation and go directly from the first dense k scf to el-ph calculation and it worked for me. fzm
________________________________ De : pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] De la part de Y. L. Li Envoy? : 15 novembre 2012 15:33 ? : pw_forum Objet : [Pw_forum] error for espresso.5.0.1 using q2r.x Dear all users, I try to test electron-phonon calculation via example03 (metal Al) in package PHonon5.0.1 by using espresso.5.0.1. Two SCF calculations and ph.x are smoothly performed. Al.dyn* and a2Fq2r.* files were obtained. Then i run q2r.x, but fail when read a2Fq2r.* files. The error is as follows. q-space grid ok, #points = 64 fft-check success (sum of imaginary terms < 10^-12) Preparing gamma for a2F %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine init (1): nc already filled: wrong q grid or wrong nr %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Any comments are welcome. Thanks a lot. Yanling Li Institute of solid state physics, CAS, CHINA. ------ ISSP -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121115/67f49aad/attachment.html
