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&times;G<sub>cut</sub> ||align="center"|2&times;{{TAG|NGX}} ||-5&times;10<sup>-4</sup>
| Normal ||align="center"|max({{TAG|ENMAX}}) || 3/2&times;G<sub>cut</sub> ||align="center"|2&times;{{TAG|NGX}} ||-5&times;10<sup>-4</sup>
|-
|-
| Single || 3/2&times;G<sub>cut</sub> ||align="center"|{{TAG|NGX}} ||-5&times;10<sup>-4</sup>
| Single ||align="center"|max({{TAG|ENMAX}}) || 3/2&times;G<sub>cut</sub> ||align="center"|{{TAG|NGX}} ||-5&times;10<sup>-4</sup>
|-
|-
| Accurate ||align="center"|2&times;G<sub>cut</sub> ||align="center"|2&times;{{TAG|NGX}}||-2.5&times;10<sup>-4</sup>
| Accurate ||align="center"|max({{TAG|ENMAX}}) ||align="center"|2&times;G<sub>cut</sub> ||align="center"|2&times;{{TAG|NGX}}||-2.5&times;10<sup>-4</sup>
|-
|-
| Low || 3/2&times;G<sub>cut</sub> ||align="center"|3&times;G<sub>aug</sub> ||-1&times;10<sup>-2</sup>
| Low ||align="center"|max({{TAG|ENMIN}}) || 3/2&times;G<sub>cut</sub> ||align="center"|3&times;G<sub>aug</sub> ||-1&times;10<sup>-2</sup>
|-
|-
| Medium || 3/2&times;G<sub>cut</sub> ||align="center"|4&times;G<sub>aug</sub> ||-2&times;10<sup>-3</sup>
| Medium ||align="center"|max({{TAG|ENMAX}}) || 3/2&times;G<sub>cut</sub> ||align="center"|4&times;G<sub>aug</sub> ||-2&times;10<sup>-3</sup>
|-
|-
| High ||align="center"|2&times;G<sub>cut</sub> ||align="center"|16/3&times;G<sub>aug</sub> ||-4&times;10<sup>-4</sup>
| High || 1.3&times;max({{TAG|ENMAX}}) ||align="center"|2&times;G<sub>cut</sub> ||align="center"|16/3&times;G<sub>aug</sub> ||-4&times;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):

PREC ENCUT NGX,Y,Z NGXF,YF,ZF ROPT
Normal max(ENMAX) 3/2×Gcut NGX -5×10-4
Single max(ENMAX) 3/2×Gcut NGX -5×10-4
Accurate max(ENMAX) 2×Gcut NGX -2.5×10-4
Low max(ENMIN) 3/2×Gcut 3×Gaug -1×10-2
Medium max(ENMAX) 3/2×Gcut 4×Gaug -2×10-3
High 1.3×max(ENMAX) 2×Gcut 16/3×Gaug -4×10-4

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


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