Re: [Wien] Error in fermi energy of graphene

2014-03-03 Thread Oleg Rubel
Approximately, the Fermi energy must be about -0.056 Ry in correct conditions, but I obtain -0.088 Ry. The arbitrariness of Ef is dicussed in FAQ: http://www.wien2k.at/reg_user/faq/neg_fermi_energy.html I would suggest not to be concerned about the value of Ef at all, as long as the band

[Wien] Error in fermi energy of graphene

2014-03-02 Thread Jaafar Jalilian
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