ESTOP: Difference between revisions

Revision as of 14:13, 8 April 2022

ESTOP = [real]

Default: ESTOP

= 0.05

Description: ESTOP specifies the stop condition for stochastic MP2.

ESTOP defines the energy accuracy in units of eV for each individual tau-point of the two individual MP2 energy contributions (direct MP2 term + exchange MP2 term). Since the statistical errors of each contribution is independent, the standard deviation of the MP2 energy can be estimated as

${\displaystyle \sigma = \texttt{ESTOP} * \sqrt{2 \cdot \texttt{NOMEGA}} \;. }$

According to our experience, the error of the resulting MP2 energy can then be safely estimated by $\pm 2 \sigma$ .

Thus, if you require an MP2 energy with a maximum error of $\Delta$ , you should set

${\displaystyle \texttt{ESTOP} = \frac{\Delta}{2 \cdot \sqrt{2 \cdot \texttt{NOMEGA}}} \;. }$

See this tutorial for more Information about Laplace transformed MP2.

@@ Line 21: / Line 21: @@
 See [[Stochastic_LTMP2|this tutorial]] for more Information about Laplace transformed MP2.
-== Related Tags and Sections ==
+== Related tags and articles ==
 {{TAG|ALGO}},
 {{TAG|LMP2LT}},
@@ Line 29: / Line 29: @@
 ----
-[[The_VASP_Manual|Contents]]
-[[Category:INCAR]][[Category:MP2]][[Category:VASP6]]
+[[Category:INCAR tag]][[Category:MP2]][[Category:VASP6]]