BANDGAP: Difference between revisions

Revision as of 12:05, 17 October 2023

BANDGAP = COMPACT | WEIGHT | KPOINT
Default: BANDGAP = COMPACT

Description: BANDGAP determines the verbosity of the output for reporting the bandgap to the OUTCAR file.

For semiconductor, the bandgap the direct and fundamental bandgap have a clear definition. For semimetals, the Fermi energy cuts through bands so the depending on the method one defines either a zero or a negative fundamental bandgap. For metals, defining a bandgap is not meaningful.

VBM: valence band maximum CBM: conduction band minimum

BANDGAP=COMPACT

Uses Fermi weights to decide what valence and conduction bands are. Reports the VBM, CBM, and fundamental gap to the OUTCAR file.

BANDGAP=WEIGHT

Uses Fermi weights to decide what valence and conduction bands are. Provides a comprehensive report of all band extrema.

BANDGAP=KPOINT

Considers each k point individually to decide what valence and conduction bands are. Provides a comprehensive report of all band extrema.

References

Contents

@@ Line 8: / Line 8: @@
 For metals, defining a bandgap is not meaningful.]]
-Describe the general function of this tag and introduce all acronyms, symbols or formulas that are required to understand multiple tag options. The details of the tag options are discussed below. In case an acronym, e.g., PAW, is used that is used in many articles, link it to the main article or category. Otherwise, the acronym should be explained in a nutshell.
-==First section==
+VBM: valence band maximum
+CBM: conduction band minimum
-If there are many tag options, it may pay off to make each option a heading. This way the table of content provides a good overview. However, for three options the list below suffices.
+*{{TAG|BANDGAP}}=COMPACT
+: Uses Fermi weights to decide what valence and conduction bands are. Reports the VBM, CBM, and fundamental gap to the OUTCAR file.
-*{{TAG|MYTAG}}=-1: Algorithm name
+*{{TAG|BANDGAP}}=WEIGHT
-{{NB| deprecated | This functionality is not supported in VASP version > 5.4.4.|:}}
+: Uses Fermi weights to decide what valence and conduction bands are. Provides a comprehensive report of all band extrema.
-:A concise description of this algorithm. A long description deserves an overview article.
-*{{TAG|MYTAG}}=0: Algorithm name
+*{{TAG|BANDGAP}}=KPOINT
-:A concise description of this algorithm. A long description deserves an overview article.
+: Considers each '''k''' point individually to decide what valence and conduction bands are. Provides a comprehensive report of all band extrema.
-{{NB| warning | Do not combine with ...|:}}
-*{{TAG|MYTAG}}=1: Algorithm name
-:You do not need to use a NB template everywhere, and it can be used anywhere before, after, and in between paragraphs.
-{{NB| tip | Do not combine with ...|:}}
-==Second section==
-Give details about an issue that can arise here and offer some advice. The paragraph started with an indent. Add your references on '''Template:Cite''' and then cite using a command like this{{cite|kresse:prb:96}}.
-::<math>
-\tilde{P}(\xi_i)= \frac{\int  \delta\Big(\xi(q)-\xi_i\Big) \exp\left\{-\tilde{H}(q,p)/k_B\,T\right\} dq\,dp}{\int  \exp\left\{-\tilde{H}(q,p)/k_B\,T\right\}dq\,dp} =  \langle\delta\Big(\xi(q)-\xi_i\Big)\rangle_{\tilde{H}},
-</math>
-where Lorem ipsum dolor sit amet, consectetur adipiscing elit, sed do eiusmod tempor incididunt ut labore et dolore magna aliqua. Ut enim ad minim veniam, quis nostrud exercitation ullamco laboris nisi ut aliquip ex ea commodo consequat. Duis aute irure dolor in reprehenderit in voluptate velit esse cillum dolore eu fugiat nulla pariatur. Excepteur sint occaecat cupidatat non proident, sunt in culpa qui officia deserunt mollit anim id est laborum.
 == Related tags and articles==