NSTORB: Difference between revisions

Latest revision as of 08:54, 21 February 2024

NSTORB = [integer]

Default: NSTORB

= -1

Description: NSTORB specifies the number of stochastic orbitals per cycle in the stochastic MP2 algorithm.

NSTORB defines the number of stochastic orbitals per cycle, i.e., the number of stochastic orbitals that define one stochastic sample. If the sample is not large enough, the calculations are repeated until the accuracy, defined by ESTOP, is reached.

As a rule of thumb, we recommend setting

${\texttt {NSTORB}}={\sqrt {\texttt {NBANDS}}}\;.$

See here for a small tutorial on stochastic Laplace transformed MP2 calculations.

@@ Line 5: / Line 5: @@
 ----
-{{TAGBL|NSTORB}} defines the number of stochastic orbitals per cycle, i.e. the number of stochastic orbitals that define one stochastic sample. If the sample is not large enough, the calculations is repeated until the accuracy, defined by ESTOP, is reached.
+{{TAGBL|NSTORB}} defines the number of stochastic orbitals per cycle, i.e., the number of stochastic orbitals that define one stochastic sample. If the sample is not large enough, the calculations are repeated until the accuracy, defined by ESTOP, is reached.
-As a rule of thumb we recommend to set
+As a rule of thumb, we recommend setting
 <math>
@@ Line 15: / Line 15: @@
 See [[Stochastic_LTMP2|here]] for a small tutorial on stochastic Laplace transformed MP2 calculations.
-== Related Tags and Sections ==
+== Related tags and articles ==
 {{TAG|NOMEGA}},
 {{TAG|ESTOP}},
@@ Line 21: / Line 21: @@
 {{TAG|LMP2LT}},
 {{TAG|NBANDS}},
+{{TAG|KPAR}},
 {{TAG|ALGO}}
 ----
-[[Category:INCAR]][[Category:Many-Body Perturbation Theory]] [[Category:MP2]][[Category:VASP6]][[Category:Tutorials]]
+[[Category:INCAR tag]][[Category:Many-body perturbation theory]][[Category:MP2]]