EINT: Difference between revisions

Revision as of 09:21, 31 January 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 set in EINT are interpreted as absolute energies if NBMOD = -2, but as relative with respect to the Fermi energy

\epsilon _{f}

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.

@@ 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 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 set in {{TAG|EINT}} are interpreted as absolute energies if {{TAGO|NBMOD|-2}}, but as relative with respect to the Fermi energy <math>\epsilon_f</math> if {{TAGO|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 {{TAGO|NBMOD|-2}}.
-{{TAG|NBMOD}} is set automatically to -2.
+{{TAG|EINT}} can be conveniently used in combination with {{TAGO|NBMOD|-3}} to mimic the bias-voltage for [[STM_of_graphene|simulating a scanning tunneling microscope image]].
 == Related tags and articles ==
 {{TAG|LPARD}},