Dear Elie, >from elphsum : error # 2 > q is not a vector in the dense grid
That means k-points set used in the first scf step and what you specified in elph.in file are incompatible, i.e. nq1,nq2,nq3 are not divisors of that numbers used to generate dense k-points set. Regarding lambda.x, I guess, there was an example file (an input file) where an explanation was done. If you can not find it (please search before) then contact me. Besides, all info calculated via lambda.x can now be obtained using matdyn.x 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 ________________________________ From: Elie Moujaes <elie.mouj...@hotmail.co.uk> To: pw_forum at pwscf.org Sent: Mon, February 7, 2011 4:51:07 PM Subject: [Pw_forum] error ephsum using ph.x Dear all, (1) First of all sorry to bombard you with a lot of questions but I am trying to perform the electron phonon calculation of monolayer graphene and I am facing some problems. when performing the ph.x command, after some time, I get an error: from elphsum : error # 2 q is not a vector in the dense grid %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... This is when trying to do calculations for one particular point. my input file is the following: Electron-Phonon interaction for monolayer graphene &inputph tr2_ph=1.0d-14, prefix='elphmonograph', fildvscf='mgraphdv', amass(1)=12.0107, outdir='/tmp/results_MOUJAES/', fildyn='elphmgraph.dyn', elph=.true., trans=.true., ldisp=.true. nq1=8, nq2=8, nq3=1 / I have tried with lesser points like say nq1=2, nq2=2, nq3=1 and I did not get such an error. (2) My second question is about lambda.x .I have read the example in the QE package but have not really understood it fully. Can anyone briefly explain to me or just point out where there is more explanation about this executable..I fully understtod what it does though.. Regards and thanks for your time Elie Moujaes University of Nottingham NG7 2RD UK -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110207/7ab3f121/attachment.htm