[Pw_forum] gamma_only case not implemented error in bands.x

Ali KACHMAR kachmar_ali at hotmail.fr
Thu Jan 31 21:21:07 CET 2013


This question has been submitted recently to the forum. You'll find below an answer to this problem.

Best regards,
> From: giannozz at democritos.it
> To: pw_forum at pwscf.org
> Date: Tue, 22 Jan 2013 16:10:54 +0100
> Subject: Re: [Pw_forum] Error in routine bands (1): gamma_only case not implemented
> On Tue, 2013-01-22 at 03:41 -0800, zafar rasheed wrote:
> > 
> > Program BANDS v.5.0.2 (svn rev. 9392) starts on 22Jan2013 at 11:25:29 
> > [..]
> >      Error in routine bands (1):
> >      gamma_only case not implemented 
> it's a known problem: see here
>    http://qe-forge.org/pipermail/pw_forum/2013-January/100812.html
> P.
> -- 
> Paolo Giannozzi, IOM-Democritos and University of Udine, Italy

Date: Thu, 31 Jan 2013 11:45:14 -0800
From: dwick004 at ucr.edu
To: pw_forum at pwscf.org
Subject: [Pw_forum] gamma_only case not implemented error in bands.x

While running a band structure calculation on bulk Silicon, running bands.x gives me the following error:
taks # 9from bands: error # 1
gamma_only case not implemented
The scf and bands calculation using pw.x required prior to the bands.x calculation run successfully.  This simulation is being run using Quantum Espresso v.5.0.2 as installed on the TACC Stampede cluster. 

I have run this sample problem on our local cluster using QE v4.3.2 and havent come across this issue.
Below is the input contained in my bands.x file 

 &BANDS    prefix  = 'silicon',    filband = 'bands.dat',
Any help or insight you can provide to help me solve this problem would be greatly appreciated.

Darshana Wickramaratne
PhD CandidateDepartment of Electrical Engineering, University of California - Riverside

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