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7.5 ENCUT-tag


default taken from POTCAR-file

Cut-off energy for plane wave basis set in eV. All plane-waves with a kinetic-energy smaller than tex2html_wrap_inline4519 are included in the basis set: i.e.


Mind: The number of plane wave differs for each k-point. This leads to a superior basis-set for V-E calculations (volume energy calculations) with a 'constant energy cut-off'. If the volume is increased the total number of plane waves changes very smoothly. The criterion tex2html_wrap_inline4331 (i.e. same basis set for each k-point) would lead to a rougher E-V curve.

Starting from version VASP 3.2 the POTCAR files contains a default ENMAX (and ENMIN) line, therefore it is no longer necessary to specify ENCUT in the INCAR file. Of course the value in the INCAR file overwrites the default in the POTCAR file. For POTCAR files with more than one species the maximum cutoff (ENMAX or ENMIN) value is used for the calculation (see below).

Mon Mar 29 10:38:29 MEST 1999