Dear Wei, As I noticed before, you do not need such kind HUGE degaussq. I always used ~0.1 and never had a problem.
I have a question: how did you find q-points weight? Wrong weighting may affect your result. Best regards, 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: Wei Zhou <[email protected]> To: PWSCF Forum <pw_forum at pwscf.org> Sent: Thu, March 31, 2011 9:37:55 AM Subject: [Pw_forum] about the degaussq in the calcualtion of phonon coupling Dear users; I rencently do some calculations about the electron-phonon calculation using pwscf. however,I feel puzzled about the input file of lamdba.x, I want to know how to choose the degaussq in the input file of lambda.x, and I found in my case, I only can let the lambda equal int alpha2F by using a very larger degaussq, larger than 1, I also have read the program of lambda.f90, found it is a gauss broadeding when sum the q. it is reasonable to use a degaussq larger than1? does anything wrong with me? any help will be apprecialted -- ZhouDawei JiLin Universiyt ,ChangChun ,China zdw2000 at gmail.com _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum
