[Pw_forum] how to get fermi energy for semiconductor in pwscf calculation
flux_ray12 at 163.com
Fri Jun 10 09:20:37 CEST 2011
You should choose smearing method depends on your knowledge and system you are calculating. In PWscf, there are four kinds of smearing: gaussian, mp, mv and fermi-dirac. For the parameter degauss, you'd better test it like cut-off/k-points convergence test.
More information, please read this slide show: http://quantum-espresso.org/wiki/images/9/97/Ucsb_sn_lec1.pdf
At 2011-06-10 15:07:34，"bamidele ibrahim" <bamideleibrahim at yahoo.com> wrote:
Thanks for that information. But, using occupations='smearing' , what should the smearing='???' be. also, how do i get the degauss='??' value.
--- OnThu, 6/9/11, GAO Zhe<flux_ray12 at 163.com> wrote:
From: GAO Zhe <flux_ray12 at 163.com>
Subject: Re: [Pw_forum] how to get fermi energy for semiconductor in pwscf calculation
To: "PWSCF Forum" <pw_forum at pwscf.org>
Date: Thursday, June 9, 2011, 11:16 PM
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" <bamideleibrahim at yahoo.com> wrote:
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 problem if anybody have an idea of what to do.
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