[Pw_forum] ISSUES WITH BANDS CALCULATION

[Giovanni Cantele]

There are seven electrons in your unit cell (1 for Cs, 7 for Se), so by setting nbnd=4 you can just reproduce the three fully occupied bands and the one that is half-filled. If you need more bands, just increase nbnd in CsSe.nscf.*.in

Giovanni

> On 18 Jan 2016, at 21:48, Omamuyovwi Akemu <omamuyovwiakemu at yahoo.com> wrote:
> 
> 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 <mailto:omamuyovwiakemu at yahoo.com>" <omamuyovwiakemu at yahoo.com <mailto:omamuyovwiakemu at yahoo.com>>
> To: "pw_forum at pwscf.org <mailto:pw_forum at pwscf.org>" <pw_forum at pwscf.org <mailto: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 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>
> 
> <CsSe.scf.8.243.in><CsSe.nscf.8.243.in><band_up.in><band_down.in>_______________________________________________
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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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