PREC

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Revision as of 13:37, 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.


or an equation array or another example in another section

and an array of equations

An eqnarray

Related Tags and Sections

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


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