[Wien] Error in fermi energy of graphene

Jaafar Jalilian jaafarjalilian at gmail.com
Mon Mar 3 08:30:56 CET 2014


Hello Professor
I am running wien version 2009 and 2013 on Centos 5.6 operating system
and ifort 11.1 compiler.
My purpose is calculating electronic and optical properties of graphene,
My structure details are:
a= b= 2.46, c=10, space group =H, alpha=beta=90 and gamma=120
C1=0.333, 0.666, 0.5
C2=0.666, 0.333, 0.5
My input file are:
Separating energy = -6 Ry, RKmax=8, Gmax=14, kpoint=800, -cc 0.0001 convergence
But I can't obtain correct data for Fermi energy which the Fermi
energy is situated in valence band.
Approximately, the Fermi energy must be about -0.056 Ry in correct
conditions, but I obtain -0.088 Ry.
What is problem in your opinion?



-- 
*Sincerely Yours*

Jaafar Jalilian

*Senior Researcher*

*Young Researchers and Elite Club, Islamic Azad University, Kermanshah,
Iran.*


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