[Pw_forum] ISSUES WITH BANDS CALCULATION

[Giovanni Cantele]

That means that somewhere you told one of the executables non to compute the bands you need. Maybe, if you attach the input and/or the output files, it can be easier to find a solution for you problem.

Giovanni

> On 18 Jan 2016, at 13:28, omamuyovwiakemu at yahoo.com wrote:
> 
> I really appreciate your prompt reply Sir.
> 
> The alloy actually displays half-metallic properties.
> I did not indicate nbnd in the 'scf' calculation but it was indicated in the 'nscf' calculation.
> 
> Rita.
> University of Benin
> 
> Sent from Yahoo Mail on Android <https://overview.mail.yahoo.com/mobile/?.src=Android>
> 
> From: omamuyovwiakemu at yahoo.com <omamuyovwiakemu at yahoo.com>; 
> To: pw_forum at pwscf.org <pw_forum at pwscf.org>; 
> Subject: ISSUES WITH BANDS CALCULATION 
> Sent: Mon, Jan 18, 2016 11:19:30 AM 
> 
> Dear QE users,
> 
> Pls I encountered a challenge while trying to plot the band structure for a binary alloy.
> I realize after using plotband.x interactively that the conduction bands(top bands) were not present on the 
> plot. I increased the range but all no avail. I also discovered that conduction bands isn't available on the band file as expected. It's been impossible to get the band gap ( the difference between the valence and conduction bands).
> 
> Pls I will sincerely appreciate any comment on what to do to fix this problem.
> Thank you.
> 
> Jolayemi Omamuyovwi Rita(Mrs)
> Research Student
> Department of Physics
> University of Benin
> Nigeria.
> Sent from Yahoo Mail on Android <https://overview.mail.yahoo.com/mobile/?.src=Android>_______________________________________________
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-- 

Giovanni Cantele, PhD
CNR-SPIN
c/o Dipartimento di Fisica
Universita' di Napoli "Federico II"
Complesso Universitario M. S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
e-mail: giovanni.cantele at spin.cnr.it
Phone: +39 081 676910
Skype contact: giocan74

ResearcherID: http://www.researcherid.com/rid/A-1951-2009
Web page: http://people.na.infn.it/~cantele

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