EINT

EINT = [real1] [real2] | [real1]
Default: EINT = not set 

Description: EINT sets the energy interval for bands contributing to the calculation of the partial charge density in eV.

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• EINT= [real1] [real2]:

If two values are given, the energy interval between those values is used.

• EINT= [real1]:

If only one value is given, the Fermi energy $\epsilon_f$ is used as the other limit [real2] of the interval.

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Important: The energies passed in EINT are used as set if NBMOD = -2, but will be added to the Fermi energy ($\epsilon_f$ + real1 and $\epsilon_f$ + real2) if NBMOD = -3.

If [real1] is larger than [real2], the two values will be flipped internally, so a meaningful energy interval is used.

If EINT is set, but NBMOD is not, it will be internally set to NBMOD = -2, and the input values of EINT will be treated as absolute energies.

EINT can be conveniently used in combination with NBMOD = -3 to mimic the bias-voltage for simulating a scanning tunneling microscope image.

Related tags and articles

LPARD, NBMOD, IBAND, KPUSE, LSEPB, LSEPK, PARCHG, Band decomposed charge densities

Examples that use this tag

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