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Fermi level is not set to zero Date: 2020/02/19 18:21 Name: noopur Dear Openmx Users, I am beginner. I have calculated the band structure of 8-ZGNR (zigzag graphene nanoribbon) which is showing metallic character. The band is slightly below the Fermi level (0 eV) by an amount of -0.029 eV. However, the chemical potential is -0.132226745364 Hartree (-3.598074726571204 eV). Is it correct or do i need set at zero by hand? This is big problem with me. Work a head is fully related to this. Any help would be appreciated. regards, noopur

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Re: Fermi level is not set to zero ( No.1 ) Date: 2020/02/19 19:14 Name: Naoya Yamaguchi Hi, The value of "Chemical potential" in an out file is an absolute value, and energies in the band structure are relative. Regards, Naoya Yamaguchi Re: Fermi level is not set to zero ( No.2 ) Date: 2020/02/19 20:23 Name: T. Ozaki Hi, A similar discussion can be found at http://www.openmx-square.org/forum/patio.cgi?mode=view&no=975 Regards, TO

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