PREC: Difference between revisions
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::{| cellpadding="5" cellspacing="0" border="1" | ::{| cellpadding="5" cellspacing="0" border="1" | ||
|{{TAG|PREC}} || {{TAG|NGX}},[[NGY|Y]],[[NGZ|Z]] || {{TAG|NGXF}},[[NGYF|YF]],[[NGZF|ZF]] || {{TAG|ROPT}} | |{{TAG|PREC}} ||align="center"|{{TAG|ENCUT}} || {{TAG|NGX}},[[NGY|Y]],[[NGZ|Z]] || {{TAG|NGXF}},[[NGYF|YF]],[[NGZF|ZF]] || {{TAG|ROPT}} | ||
|- | |- | ||
| Normal || 3/2×G<sub>cut</sub> ||align="center"|2×{{TAG|NGX}} ||-5×10<sup>-4</sup> | | Normal ||align="center"|max({{TAG|ENMAX}}) || 3/2×G<sub>cut</sub> ||align="center"|2×{{TAG|NGX}} ||-5×10<sup>-4</sup> | ||
|- | |- | ||
| Single || 3/2×G<sub>cut</sub> ||align="center"|{{TAG|NGX}} ||-5×10<sup>-4</sup> | | Single ||align="center"|max({{TAG|ENMAX}}) || 3/2×G<sub>cut</sub> ||align="center"|{{TAG|NGX}} ||-5×10<sup>-4</sup> | ||
|- | |- | ||
| Accurate ||align="center"|2×G<sub>cut</sub> ||align="center"|2×{{TAG|NGX}}||-2.5×10<sup>-4</sup> | | Accurate ||align="center"|max({{TAG|ENMAX}}) ||align="center"|2×G<sub>cut</sub> ||align="center"|2×{{TAG|NGX}}||-2.5×10<sup>-4</sup> | ||
|- | |- | ||
| Low || 3/2×G<sub>cut</sub> ||align="center"|3×G<sub>aug</sub> ||-1×10<sup>-2</sup> | | Low ||align="center"|max({{TAG|ENMIN}}) || 3/2×G<sub>cut</sub> ||align="center"|3×G<sub>aug</sub> ||-1×10<sup>-2</sup> | ||
|- | |- | ||
| Medium || 3/2×G<sub>cut</sub> ||align="center"|4×G<sub>aug</sub> ||-2×10<sup>-3</sup> | | Medium ||align="center"|max({{TAG|ENMAX}}) || 3/2×G<sub>cut</sub> ||align="center"|4×G<sub>aug</sub> ||-2×10<sup>-3</sup> | ||
|- | |- | ||
| High ||align="center"|2×G<sub>cut</sub> ||align="center"|16/3×G<sub>aug</sub> ||-4×10<sup>-4</sup> | | High || 1.3×max({{TAG|ENMAX}}) ||align="center"|2×G<sub>cut</sub> ||align="center"|16/3×G<sub>aug</sub> ||-4×10<sup>-4</sup> | ||
|} | |} | ||
where | where max({{TAG|ENMAX}}) and max({{TAG|ENMIN}}) are the maximum {{TAG|ENMAX}} and {{TAG|ENMIN}} found on the {{FILE|POTCAR}} file, and | ||
:<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> | :<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}}. | with E<sub>cut</sub>={{TAG|ENCUT}} and E<sub>aug</sub>={{TAG|ENAUG}}. |
Revision as of 15:24, 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 max(ENMAX) and max(ENMIN) are the maximum ENMAX and ENMIN found on the POTCAR file, and
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