EINT: Difference between revisions
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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. | 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]]. | ||
== Related tags and articles == | == Related tags and articles == | ||
{{TAG|LPARD}}, | {{TAG|LPARD}}, | ||
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{{TAG|LSEPB}}, | {{TAG|LSEPB}}, | ||
{{TAG|LSEPK}}, | {{TAG|LSEPK}}, | ||
{{TAG|LPARDH5}}, | |||
{{FILE|PARCHG}}, | {{FILE|PARCHG}}, | ||
{{FILE|vaspout.h5}}, | |||
[[Band-decomposed charge densities]] | [[Band-decomposed charge densities]] | ||
Latest revision as of 11:29, 18 December 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, LPARDH5, PARCHG, vaspout.h5, Band-decomposed charge densities