EINT: Difference between revisions

From VASP Wiki
No edit summary
mNo edit summary
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]]
[[Band-decomposed charge densities]]



Revision as of 09:52, 13 June 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.
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

Examples that use this tag