EINT: Difference between revisions
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:If only one value is given, the Fermi energy <math>\epsilon_f</math> is used as the other limit [real2] of the interval. | :If only one value is given, the Fermi energy <math>\epsilon_f</math> is used as the other limit [real2] of the interval. | ||
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{{NB| important | The energies set in {{TAG|EINT}} are interpreted as absolute energies if {{TAG|NBMOD}} = -2, but as relative with respect to the Fermi energy <math>\epsilon_f</math> if {{TAG|NBMOD}} = -3.}} | {{NB| important | The energies set in {{TAG|EINT}} are interpreted as absolute energies if {{TAG|NBMOD}} {{=}} -2, but as relative with respect to the Fermi energy <math>\epsilon_f</math> if {{TAG|NBMOD}} {{=}} -3.}} | ||
If [real1] is larger than [real2], the two values will be flipped internally, so a meaningful energy interval is used. | If [real1] is larger than [real2], the two values will be flipped internally, so a meaningful energy interval is used. | ||
Revision as of 14:32, 1 February 2024
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.
- 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 is used as the other limit [real2] of the interval.
| Important: The energies set in EINT are interpreted as absolute energies if NBMOD = -2, but as relative with respect to the Fermi energy 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.
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