PREC: Difference between revisions
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{{TAGDEF|PREC| | {{TAGDEF|PREC|Low {{!}} Medium {{!}} High {{!}} Normal {{!}} Single {{!}} Accurate}} | ||
{{DEF|PREC| | {{DEF|PREC|Medium|for VASP.4.X|Normal|for VASP.5.X}} | ||
Description: {{TAG|PREC}} specifies the "precision"-mode. | |||
---- | |||
Changing the {{TAG|PREC}} parameter influences the defaults for four sets of parameters ({{TAG|ENCUT}}; {{TAG|NGX}}, {{TAG|NGY}}, {{TAG|NGZ}}; {{TAG|NGXF}}, {{TAG|NGYF}}, {{TAG|NGZF}}, and {{TAG|ROPT}}): | |||
== | ::{| cellpadding="5" cellspacing="0" border="1" | ||
|{{TAG|PREC}} || {{TAG|NGX}},Y,Z || {{TAG|NGXF}},YF,ZF || {{TAG|ROPT}} | |||
|- | |||
| Normal || 3/2×G<sub>cut</sub> || 2×{{TAG|NGX}} || -5×10<sup>-4</sup> | |||
|- | |||
| Single || 3/2×G<sub>cut</sub> || {{TAG|NGX}} || -5×10<sup>-4</sup> | |||
|- | |||
| Accurate || 2×G<sub>cut</sub> || 2×{{TAG|NGX}}|| -2.5×10<sup>-4</sup> | |||
|- | |||
| Low || 3/2×G<sub>cut</sub> || 3×G<sub>aug</sub> || -1×10<sup>-2</sup> | |||
|- | |||
| Medium || 3/2×G<sub>cut</sub> || 4×G<sub>aug</sub> || -2×10<sup>-3</sup> | |||
|- | |||
| High || 2×G<sub>cut</sub> || 16/3×G<sub>aug</sub> || -4×10<sup>-4</sup> | |||
|} | |||
where | |||
:<math>E_{\rm cut}=\frac{\hbar^2}{2m_e}G_{\rm cut}^2 \qquad E_{\rm aug}=\frac{\hbar^2}{2m_e}G_{\rm aug}^2</math> | |||
with E<sub>cut</sub>={{TAG|ENCUT}} and E<sub>aug</sub>={{TAG|ENAUG}}. | |||
'''Mind''': the settings {{TAG|PREC}}=Normal and {{TAG|PREC}}=Accurate are only available in VASP.4.5 and newer versions. The setting {{TAG|PREC}}=Single is only available as of VASP.5.1. | |||
or [[PREC#eqnarray|an equation array]] or [[LREAL#cproj|another example]] in another section | or [[PREC#eqnarray|an equation array]] or [[LREAL#cproj|another example]] in another section | ||
and an array of equations | and an array of equations | ||
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</math> | </math> | ||
== Related Tags and Sections == | |||
== | {{TAG|NGX}}, | ||
{{TAG|NGY}}, | |||
{{TAG|NGZ}}, | |||
{{TAG|NGXF}}, | |||
{{TAG|NGYF}}, | |||
{{TAG|NGZF}}, | |||
{{TAG|ENCUT}}, | |||
{{TAG|ENAUG}}, | |||
{{TAG|ENMAX}} | |||
---- | ---- |
Revision as of 13:37, 12 February 2011
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):
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