to get a band structure you need: 1. a scf calculation (with a k mesh) 2. a follow up non-scf calculation along a specified k-path bands.x is a post-processing program and what you need to fix is likely in step 1. my personal suggestion is that you switch to a working example and get back to fix this one when you are more familiar with QE. you're welcome.
________________________________ De : pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] De la part de Caroline Envoy? : 9 mai 2014 16:14 ? : PWSCF Forum Objet : Re: [Pw_forum] Error in routine bands Thank you Feng. Could you elaborate on that please. I am doing tutorials to learn band structure calculation. Thanks alot, On 9 May 2014 16:10, Feng, Zimin <Feng.Zimin at ireq.ca> wrote: use a k-mesh ________________________________ De : pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] De la part de Caroline Envoy? : 9 mai 2014 16:01 ? : pw_forum at pwscf.org Objet : [Pw_forum] Error in routine bands Dear all, I am doing Pwscf simple tutorials for Silicon. I am collecting band results for plotting: bands.in &bands prefix = 'silicon' outdir= '/tmp/espresso' filband = 'bands.dat' then run bands.x < bands.in and get the error below %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine bands (1): gamma_only case not implemented %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Could you please help? Thanks _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://pwscf.org/mailman/listinfo/pw_forum -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140509/37fb035e/attachment.html
