Dear Colleagues, Would there be an input parameter in version 3.2.3 that controls the number of significant figures of printed band energies?
Although the default number of decimal points (3 in the band structure output and 4 in the standard output) is sufficient for plotting and a qualitative study of the band shape, I oftentimes find it not enough. When one calculates, using a finite difference method, the effective mass (or the inverse of the curvature) at the band edges in systems like organic semiconductors, for which bands are quite flat, it becomes crucial to have better resolved energies for smallest possible dk. Things are further complicated by the fact that the dimensions of the Brillouin zone are quite small (or the crystal unit cell is quite large in general), imposing an upper limit on how large one can go for dk. Regards, EG Kim -- + - | E.-G. Kim, Ph.D. | School of Chemistry and Biochemistry | 901 Atlantic Drive NW | Georgia Institute of Technology | Atlanta, GA 30332-0001 | U.S.A. + - | +1.215.327.7315 | egk at gatech.edu + -
