EINT: Difference between revisions

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

\epsilon_f

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 (

\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.

@@ Line 1: / Line 1: @@
-{{TAGDEF|EINT| [real] [real]| not set}}
+{{TAGDEF|EINT| [real1] [real2] {{!}} [real1] | not set}}
-Description: {{TAG|EINT}} sets the energy interval for the calculation of the partial charge density in eV. Only bands within the energy interval {{TAG|EINT}} contribute to the partial charge density.
-{{NB| mind | The energies set in {{TAG|EINT}} are interpreted as total energies if {{TAGO|NBMOD|-2}}, but as relative to the Fermi energy <math>\epsilon_f</math> if {{TAGO|NBMOD|-3}}.}}
+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]:
 :If two values are given, the energy interval between those values is used.
-{{NB| mind | [real1] must be smaller than [real2].|:}}
 *{{TAG|EINT}}= [real1]:
-:If only one value is given, the Fermi energy <math>\epsilon_f</math> is used as the upper 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 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.
-Two real values should  be given, if  only one value is specified, the second one is set to <math>\epsilon_f</math>. If {{TAG|EINT}} is given and {{TAG|NBMOD}} is not specified,
+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|NBMOD}} is set automatically to -2.
+{{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 ==
 {{TAG|LPARD}},
@@ Line 23: / Line 21: @@
 {{TAG|LSEPB}},
 {{TAG|LSEPK}},
+{{TAG|LPARDH5}},
 {{FILE|PARCHG}},
-{{TAG|Band decomposed charge densities}}
+{{FILE|vaspout.h5}},
+[[Band-decomposed charge densities]]
 {{sc|EINT|Examples|Examples that use this tag}}
 ----
-[[Category:INCAR tag]][[Category:Electronic minimization]][[Category:Charge density]]
+[[Category:INCAR tag]][[Category:Charge density]]