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 | {{NB| important | The energies passed in {{TAG|EINT}} are used as set if {{TAG|NBMOD}} {{=}} -2, but will be added to the Fermi energy (<math>\epsilon_f</math> + real1 and <math>\epsilon_f</math> + real2) 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. | ||
If {{TAG|EINT}} is set, but {{TAG|NBMOD}} is not, it will be internally set to {{TAG|NBMOD}} = -2. | If {{TAG|EINT}} is set, but {{TAG|NBMOD}} is not, it will be internally set to {{TAG|NBMOD}} = -2, and the input values of {{TAG|EINT}} will be treated as absolute energies. | ||
{{TAG|EINT}} can be conveniently used in combination with {{TAG|NBMOD}} = -3 to mimic the bias-voltage for [[STM_of_graphene|simulating a scanning tunneling microscope image]]. | {{TAG|EINT}} can be conveniently used in combination with {{TAG|NBMOD}} = -3 to mimic the bias-voltage for [[STM_of_graphene|simulating a scanning tunneling microscope image]]. | ||
Revision as of 09:02, 6 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 passed in EINT are used as set if NBMOD = -2, but will be added to the Fermi energy ( + real1 and + 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