EINT: Difference between revisions
No edit summary |
|||
| (11 intermediate revisions by 2 users not shown) | |||
| Line 1: | Line 1: | ||
{{TAGDEF|EINT| [real1] [real2] {{!}} [real1] | not set}} | {{TAGDEF|EINT| [real1] [real2] {{!}} [real1] | not set}} | ||
Description: {{TAG|EINT}} sets the energy interval for bands contributing to the calculation of the partial charge density in eV. | Description: {{TAG|EINT}} sets the energy interval for bands contributing to the calculation of the [[Band-decomposed charge densities|partial charge density]] in eV. | ||
---- | ---- | ||
*{{TAG|EINT}}= [real1] [real2]: | *{{TAG|EINT}}= [real1] [real2]: | ||
| Line 8: | Line 8: | ||
: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. | ||
---- | ---- | ||
{{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 {{ | 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|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}}, | ||
| Line 21: | Line 21: | ||
{{TAG|LSEPB}}, | {{TAG|LSEPB}}, | ||
{{TAG|LSEPK}}, | {{TAG|LSEPK}}, | ||
{{TAG|LPARDH5}}, | |||
{{FILE|PARCHG}}, | {{FILE|PARCHG}}, | ||
{{ | {{FILE|vaspout.h5}}, | ||
[[Band-decomposed charge densities]] | |||
{{sc|EINT|Examples|Examples that use this tag}} | {{sc|EINT|Examples|Examples that use this tag}} | ||
---- | ---- | ||
[[Category:INCAR tag | [[Category:INCAR tag]][[Category:Charge density]] | ||
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