[Pw_forum] ISSUES WITH BANDS CALCULATION

[Omamuyovwi Akemu]

Many many thanks Sir. I sincerely appreciate your comments.Attached to this mail are my inputs.Thank you again Sir.
Rita.University of Benin

 

      From: "omamuyovwiakemu at yahoo.com" <omamuyovwiakemu at yahoo.com>
 To: "pw_forum at pwscf.org" <pw_forum at pwscf.org> 
 Sent: Monday, January 18, 2016 1:28 PM
 Subject: Re: ISSUES WITH BANDS CALCULATION
   

| 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 BeninSent from Yahoo Mail on 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 |

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