more useful for further plotting. Thus, it is
unnecessary to pay much attention to the so called "Fermi energy".
Best Wishes!
Yours Sincerely
L. F. Huang
> Date: Fri, 10 Jun 2011 07:52:59 +0200
> From: Stefano Baroni
> Subject: Re: [Pw_forum] how to get fermi energy f
7;??' value.
--- OnThu, 6/9/11, GAO Zhe wrote:
From: GAO Zhe
Subject: Re: [Pw_forum] how to get fermi energy for semiconductor in pwscf
calculation
To: "PWSCF Forum"
Date: Thursday, June 9, 2011, 11:16 PM
You can try to use smearing in scf calculation by adding occupations=&#
You can try to use smearing in scf calculation by adding occupations='smearing'
in &system namelist.
At 2011-06-10 13:31:45?"bamidele ibrahim" wrote:
dear all,
I am working on some semiconductor materials, i want to plot there band
structure. After running the scf,nscf and band calculations
I do not know what plotband uses the Fermi energy for, but have you tried to
just give any energy within the gap? (which you have) Probably any other value
would also do, but just a little trial-and-error has never harmed anybody ...
Also, it would be nice if you were to uveil your identity, aff
7;smearing' , what should
the smearing='???' be. also, how do i get the degauss='??' value.
--- On Thu, 6/9/11, GAO Zhe wrote:
From: GAO Zhe
Subject: Re: [Pw_forum] how to get fermi energy for semiconductor in pwscf
calculation
To: "PWSCF Forum"
Date: Thu
Thanks for that information. But, using occupations='smearing' , what should
the smearing='???' be. also, how do i get the degauss='??' value.
--- On Thu, 6/9/11, GAO Zhe wrote:
From: GAO Zhe
Subject: Re: [Pw_forum] how to get fermi energy for semiconductor in
dear all,
?I am working on some semiconductor materials, i want to plot there band
structure. After running the scf,nscf and band calculations. To plot the band
structure, i was asked by the plotband.x to input the value of fermi energy
which i don't have. Please, kindly assist me with this pro
