NSW: Difference between revisions
(Created page with '{{TAGDEF|NSW|[integer]}} {{DEF|NSW|0|}} Description: {{TAG|NSW}} sets the maximum number of ionic steps. ---- '''Mind''': Within each ionic step at most {{TAG|NELM}} electronic-…') |
No edit summary |
||
| (13 intermediate revisions by 2 users not shown) | |||
| Line 1: | Line 1: | ||
{{TAGDEF|NSW|[integer] | {{TAGDEF|NSW|[integer]|0}} | ||
Description: {{TAG|NSW}} sets the maximum number of ionic steps. | Description: {{TAG|NSW}} sets the maximum number of ionic steps. | ||
---- | ---- | ||
{{TAG|IBRION}} = 0: | |||
:{{TAG|NSW}} gives the number of steps in all ab-initio Molecular Dynamics runs, it ''has'' to be supplied therefore, otherwise VASP crashes immediately after having started. | |||
{{TAG|IBRION}} != 0: | |||
:In all minimization algorithms (quasi-Newton, conjugate gradient, and damped molecular dynamics) {{TAG|NSW}} defines 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. | '''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. | ||
{{sc|NSW|Examples|Examples that use this tag}} | |||
---- | ---- | ||
[[Category:INCAR]] | [[Category:INCAR tag]][[Category:Ionic minimization]][[Category:Molecular dynamics]] | ||
Latest revision as of 08:28, 7 April 2022
NSW = [integer]
Default: NSW = 0
Description: NSW sets the maximum number of ionic steps.
IBRION = 0:
- NSW gives the number of steps in all ab-initio Molecular Dynamics runs, it has to be supplied therefore, otherwise VASP crashes immediately after having started.
IBRION != 0:
- In all minimization algorithms (quasi-Newton, conjugate gradient, and damped molecular dynamics) NSW defines the maximum number of ionic steps.
Mind: Within each ionic step at most NELM electronic-SC loops are performed unless the EDIFF convergence criterium is matched before. Exact Hellmann-Feynman forces and stresses are calculated for each ionic step.