PREC

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Revision as of 15:09, 12 February 2011 by Mmars (talk | contribs)

PREC = Low | Medium | High | Normal | Single | Accurate 

Default: PREC = Medium for VASP.4.X
= Normal for VASP.5.X

Description: PREC specifies the "precision"-mode.


Changing the PREC parameter influences the defaults for four sets of parameters (ENCUT; NGX, NGY, NGZ; NGXF, NGYF, NGZF, and ROPT):

PREC NGX,Y,Z NGXF,YF,ZF ROPT
Normal 3/2×Gcut NGX -5×10-4
Single 3/2×Gcut NGX -5×10-4
Accurate 2×Gcut NGX -2.5×10-4
Low 3/2×Gcut 3×Gaug -1×10-2
Medium 3/2×Gcut 4×Gaug -2×10-3
High 2×Gcut 16/3×Gaug -4×10-4

where

with Ecut=ENCUT and Eaug=ENAUG.

Mind: the settings PREC=Normal and PREC=Accurate are only available in VASP.4.5 and newer versions. The setting PREC=Single is only available as of VASP.5.1.

Related Tags and Sections

NGX, NGY, NGZ, NGXF, NGYF, NGZF, ENCUT, ENAUG, ENMAX


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