NELECT: Difference between revisions
(Created page with '{{TAGDEF|NELECT|[real]|number of valence electrons}} Description: {{TAG|NELECT}} sets the number of electrons. ---- Usually you should not set this line. The number of electrons…') |
Vaspmaster (talk | contribs) No edit summary |
||
| Line 8: | Line 8: | ||
If the number of ions specified in the {{FILE|POSCAR}} file is 0 and {{TAG|NELECT}}=n, then the energy of a homogeneous LDA-electron gas is calculated. | If the number of ions specified in the {{FILE|POSCAR}} file is 0 and {{TAG|NELECT}}=n, then the energy of a homogeneous LDA-electron gas is calculated. | ||
== Related Tags and Sections == | |||
{{TAG|Monopole Dipole and Quadrupole corrections}}, | |||
{{TAG|EPSILON}}, | |||
{{TAG|DIPOL}}, | |||
{{TAG|IDIPOL}}, | |||
{{TAG|LMONO}}, | |||
{{TAG|LDIPOL}}, | |||
{{TAG|EFIELD}} | |||
---- | ---- | ||
[[The_VASP_Manual|Contents]] | [[The_VASP_Manual|Contents]] | ||
[[Category:INCAR]] | [[Category:INCAR]] | ||
Revision as of 17:30, 10 March 2013
NELECT = [real]
Default: NELECT = number of valence electrons
Description: NELECT sets the number of electrons.
Usually you should not set this line. The number of electrons is determined automatically from the POTCAR (ZVAL of the element) and POSCAR file (number of the atoms of the respective atom type).
If the number of electrons is not compatible with the number derived from the valence and the number of atoms a homogeneous background charge is assumed.
If the number of ions specified in the POSCAR file is 0 and NELECT=n, then the energy of a homogeneous LDA-electron gas is calculated.
Related Tags and Sections
Monopole Dipole and Quadrupole corrections, EPSILON, DIPOL, IDIPOL, LMONO, LDIPOL, EFIELD