NSW: Difference between revisions

From VASP Wiki
No edit summary
 
(15 intermediate revisions by 2 users not shown)
Line 3: Line 3:
Description: {{TAG|NSW}} sets the maximum number of ionic steps.
Description: {{TAG|NSW}} sets the maximum number of ionic steps.
----
----
'''Mind''': Within each ionic step at most {{TAG|NELM}} electronic-SC loops are performed unless the {{TAG|EDIFF}} convergence criterium is matched before. Exact Hellmann-Feynman forces and stresses are calculated for each ionic step.
----
[[The_VASP_Manual|Contents]]


[[Category:INCAR]][[Category:Dynamics]]
{{TAG|IBRION}} = 0:
:{{TAG|NSW}} gives the number of steps in all [[molecular dynamics]] runs. It ''has'' to be supplied, otherwise VASP exits immediately after having started. We recommend splitting long MD runs containing ab-initio calculations into multiple calculations with {{TAG|NSW}}⪅20000. For {{TAG|ML_MODE}}=run larger values of {{TAG|NSW}} should be possible, but consider setting {{TAG|ML_OUTBLOCK}}.
{{TAG|IBRION}} != 0:
:In all minimization algorithms (quasi-Newton, conjugate gradient, and damped molecular dynamics) {{TAG|NSW}} defines the maximum number of ionic steps.
 
Within each ionic step at most {{TAG|NELM}} electronic steps are performed. It is fewer if the convergence criterium set by {{TAG|EDIFF}} is met before. Forces and stresses are calculated according to the setting of {{TAG|ISIF}} for each ionic step.
 
==Related tags and articles==
 
[[structure optimization]], {{TAG|NBLOCK}}, {{TAG|KBLOCK}}, {{TAG|ML_OUTBLOCK}}
 
{{sc|NSW|Examples|Examples that use this tag}}
 
[[Category:INCAR tag]][[Category:Ionic minimization]][[Category:Molecular dynamics]]

Latest revision as of 11:49, 18 October 2024

NSW = [integer]
Default: NSW = 0 

Description: NSW sets the maximum number of ionic steps.


IBRION = 0:

NSW gives the number of steps in all molecular dynamics runs. It has to be supplied, otherwise VASP exits immediately after having started. We recommend splitting long MD runs containing ab-initio calculations into multiple calculations with NSW⪅20000. For ML_MODE=run larger values of NSW should be possible, but consider setting ML_OUTBLOCK.

IBRION != 0:

In all minimization algorithms (quasi-Newton, conjugate gradient, and damped molecular dynamics) NSW defines the maximum number of ionic steps.

Within each ionic step at most NELM electronic steps are performed. It is fewer if the convergence criterium set by EDIFF is met before. Forces and stresses are calculated according to the setting of ISIF for each ionic step.

Related tags and articles

structure optimization, NBLOCK, KBLOCK, ML_OUTBLOCK

Examples that use this tag