[Pw_forum] Error in routine bands

[Feng, Zimin]

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
Envoyé : 9 mai 2014 16:14
À : 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
	Envoyé : 9 mai 2014 16:01
	À : 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
	


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